bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate

C144H162F7N21O20 — CID 161143338

IUPACbis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CCc2cccc(F)c2)n1.CCOC(=O)c1cc(C)n(CCc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2cc(F)cc(F)c2)n1.CCOC(=O)c1cc(C)n(Cc2cc(F)ccc2F)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)nc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(F)c(F)c2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2C)n1
InChIInChI=1S/C15H17FN2O2.3C15H18N2O2.3C14H14F2N2O2.C14H17N3O2.2C14H16N2O2/c1-3-20-15(19)14-9-11(2)18(17-14)8-7-12-5-4-6-13(16)10-12;1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-9-12(3)17(16-14)10-13-8-6-5-7-11(13)2;1-3-19-15(18)14-11-12(2)17(16-14)10-9-13-7-5-4-6-8-13;1-3-20-14(19)13-4-9(2)18(17-13)8-10-5-11(15)7-12(16)6-10;1-3-20-14(19)13-6-9(2)18(17-13)8-10-7-11(15)4-5-12(10)16;1-3-20-14(19)13-6-9(2)18(17-13)8-10-4-5-11(15)12(16)7-10;1-4-19-14(18)13-7-11(3)17(16-13)9-12-6-5-10(2)15-8-12;2*1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-6,9-10H,3,7-8H2,1-2H3;2*5-9H,4,10H2,1-3H3;4-8,11H,3,9-10H2,1-2H3;3*4-7H,3,8H2,1-2H3;5-8H,4,9H2,1-3H3;2*4-9H,3,10H2,1-2H3
InChIKeyUNSSILXQGBZMCY-UHFFFAOYSA-N
MW2639.99 g/mol
LogP25.85
Rot. Bonds42

About bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate

bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate (PubChem CID 161143338) has the molecular formula C144H162F7N21O20 and a molecular weight of 2639.99 g/mol. Its IUPAC name is bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namebis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate
PubChem CID161143338
Molecular FormulaC144H162F7N21O20
Molecular Weight2639.99 g/mol
Exact Mass2638.22
IUPAC Namebis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CCc2cccc(F)c2)n1.CCOC(=O)c1cc(C)n(CCc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2cc(F)cc(F)c2)n1.CCOC(=O)c1cc(C)n(Cc2cc(F)ccc2F)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)nc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(F)c(F)c2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2C)n1
InChIInChI=1S/C15H17FN2O2.3C15H18N2O2.3C14H14F2N2O2.C14H17N3O2.2C14H16N2O2/c1-3-20-15(19)14-9-11(2)18(17-14)8-7-12-5-4-6-13(16)10-12;1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-9-12(3)17(16-14)10-13-8-6-5-7-11(13)2;1-3-19-15(18)14-11-12(2)17(16-14)10-9-13-7-5-4-6-8-13;1-3-20-14(19)13-4-9(2)18(17-13)8-10-5-11(15)7-12(16)6-10;1-3-20-14(19)13-6-9(2)18(17-13)8-10-7-11(15)4-5-12(10)16;1-3-20-14(19)13-6-9(2)18(17-13)8-10-4-5-11(15)12(16)7-10;1-4-19-14(18)13-7-11(3)17(16-13)9-12-6-5-10(2)15-8-12;2*1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-6,9-10H,3,7-8H2,1-2H3;2*5-9H,4,10H2,1-3H3;4-8,11H,3,9-10H2,1-2H3;3*4-7H,3,8H2,1-2H3;5-8H,4,9H2,1-3H3;2*4-9H,3,10H2,1-2H3
InChIKeyUNSSILXQGBZMCY-UHFFFAOYSA-N
XLogP25.85
TPSA454.09 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds42
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002639.99
LogP ≤ 525.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate (CID 161143338) is bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(CCc2cccc(F)c2)n1.CCOC(=O)c1cc(C)n(CCc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2cc(F)cc(F)c2)n1.CCOC(=O)c1cc(C)n(Cc2cc(F)ccc2F)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)nc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(F)c(F)c2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccccc2C)n1.
What is the InChIKey of bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is UNSSILXQGBZMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2.3C15H18N2O2.3C14H14F2N2O2.C14H17N3O2.2C14H16N2O2/c1-3-20-15(19)14-9-11(2)18(17-14)8-7-12-5-4-6-13(16)10-12;1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-9-12(3)17(16-14)10-13-8-6-5-7-11(13)2;1-3-19-15(18)14-11-12(2)17(16-14)10-9-13-7-5-4-6-8-13;1-3-20-14(19)13-4-9(2)18(17-13)8-10-5-11(15)7-12(16)6-10;1-3-20-14(19)13-6-9(2)18(17-13)8-10-7-11(15)4-5-12(10)16;1-3-20-14(19)13-6-9(2)18(17-13)8-10-4-5-11(15)12(16)7-10;1-4-19-14(18)13-7-11(3)17(16-13)9-12-6-5-10(2)15-8-12;2*1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-6,9-10H,3,7-8H2,1-2H3;2*5-9H,4,10H2,1-3H3;4-8,11H,3,9-10H2,1-2H3;3*4-7H,3,8H2,1-2H3;5-8H,4,9H2,1-3H3;2*4-9H,3,10H2,1-2H3.
What are the key properties of bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate?
bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 2639.99 g/mol, XLogP of 25.85, 42 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 1-benzyl-5-methylpyrazole-3-carboxylate);ethyl 1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(3-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 161143338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).