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

C123H120F7N21O20 — CID 159076264

IUPACbis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1C(C)c1ccccc1.Cc1cc(C(=O)O)nn1CCc1ccccc1.Cc1cc(C(=O)O)nn1Cc1cc(F)cc(F)c1.Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1F.Cc1cc(C(=O)O)nn1Cc1ccc(F)c(F)c1.Cc1cc(C(=O)O)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1F.Cc1ccc(Cn2nc(C(=O)O)cc2C)cn1.Cc1ccccc1Cn1nc(C(=O)O)cc1C
InChIInChI=1S/3C13H14N2O2.3C12H10F2N2O2.C12H11FN2O2.C12H13N3O2.2C12H12N2O2/c1-9-5-3-4-6-11(9)8-15-10(2)7-12(14-15)13(16)17;1-9-8-12(13(16)17)14-15(9)10(2)11-6-4-3-5-7-11;1-10-9-12(13(16)17)14-15(10)8-7-11-5-3-2-4-6-11;1-7-2-11(12(17)18)15-16(7)6-8-3-9(13)5-10(14)4-8;1-7-4-11(12(17)18)15-16(7)6-8-5-9(13)2-3-10(8)14;1-7-4-11(12(17)18)15-16(7)6-8-2-3-9(13)10(14)5-8;1-8-6-11(12(16)17)14-15(8)7-9-4-2-3-5-10(9)13;1-8-3-4-10(6-13-8)7-15-9(2)5-11(14-15)12(16)17;2*1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10/h3-7H,8H2,1-2H3,(H,16,17);3-8,10H,1-2H3,(H,16,17);2-6,9H,7-8H2,1H3,(H,16,17);3*2-5H,6H2,1H3,(H,17,18);2-6H,7H2,1H3,(H,16,17);3-6H,7H2,1-2H3,(H,16,17);2*2-7H,8H2,1H3,(H,15,16)
InChIKeyKAHDQQBSWHEULW-UHFFFAOYSA-N
MW2345.43 g/mol
LogP21.12
Rot. Bonds31

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

bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid (PubChem CID 159076264) has the molecular formula C123H120F7N21O20 and a molecular weight of 2345.43 g/mol. Its IUPAC name is bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Namebis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid
PubChem CID159076264
Molecular FormulaC123H120F7N21O20
Molecular Weight2345.43 g/mol
Exact Mass2343.89
IUPAC Namebis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1C(C)c1ccccc1.Cc1cc(C(=O)O)nn1CCc1ccccc1.Cc1cc(C(=O)O)nn1Cc1cc(F)cc(F)c1.Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1F.Cc1cc(C(=O)O)nn1Cc1ccc(F)c(F)c1.Cc1cc(C(=O)O)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1F.Cc1ccc(Cn2nc(C(=O)O)cc2C)cn1.Cc1ccccc1Cn1nc(C(=O)O)cc1C
InChIInChI=1S/3C13H14N2O2.3C12H10F2N2O2.C12H11FN2O2.C12H13N3O2.2C12H12N2O2/c1-9-5-3-4-6-11(9)8-15-10(2)7-12(14-15)13(16)17;1-9-8-12(13(16)17)14-15(9)10(2)11-6-4-3-5-7-11;1-10-9-12(13(16)17)14-15(10)8-7-11-5-3-2-4-6-11;1-7-2-11(12(17)18)15-16(7)6-8-3-9(13)5-10(14)4-8;1-7-4-11(12(17)18)15-16(7)6-8-5-9(13)2-3-10(8)14;1-7-4-11(12(17)18)15-16(7)6-8-2-3-9(13)10(14)5-8;1-8-6-11(12(16)17)14-15(8)7-9-4-2-3-5-10(9)13;1-8-3-4-10(6-13-8)7-15-9(2)5-11(14-15)12(16)17;2*1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10/h3-7H,8H2,1-2H3,(H,16,17);3-8,10H,1-2H3,(H,16,17);2-6,9H,7-8H2,1H3,(H,16,17);3*2-5H,6H2,1H3,(H,17,18);2-6H,7H2,1H3,(H,16,17);3-6H,7H2,1-2H3,(H,16,17);2*2-7H,8H2,1H3,(H,15,16)
InChIKeyKAHDQQBSWHEULW-UHFFFAOYSA-N
XLogP21.12
TPSA564.09 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002345.43
LogP ≤ 521.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The IUPAC name of bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid (CID 159076264) is bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1C(C)c1ccccc1.Cc1cc(C(=O)O)nn1CCc1ccccc1.Cc1cc(C(=O)O)nn1Cc1cc(F)cc(F)c1.Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1F.Cc1cc(C(=O)O)nn1Cc1ccc(F)c(F)c1.Cc1cc(C(=O)O)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1.Cc1cc(C(=O)O)nn1Cc1ccccc1F.Cc1ccc(Cn2nc(C(=O)O)cc2C)cn1.Cc1ccccc1Cn1nc(C(=O)O)cc1C.
What is the InChIKey of bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The InChIKey is KAHDQQBSWHEULW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H14N2O2.3C12H10F2N2O2.C12H11FN2O2.C12H13N3O2.2C12H12N2O2/c1-9-5-3-4-6-11(9)8-15-10(2)7-12(14-15)13(16)17;1-9-8-12(13(16)17)14-15(9)10(2)11-6-4-3-5-7-11;1-10-9-12(13(16)17)14-15(10)8-7-11-5-3-2-4-6-11;1-7-2-11(12(17)18)15-16(7)6-8-3-9(13)5-10(14)4-8;1-7-4-11(12(17)18)15-16(7)6-8-5-9(13)2-3-10(8)14;1-7-4-11(12(17)18)15-16(7)6-8-2-3-9(13)10(14)5-8;1-8-6-11(12(16)17)14-15(8)7-9-4-2-3-5-10(9)13;1-8-3-4-10(6-13-8)7-15-9(2)5-11(14-15)12(16)17;2*1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10/h3-7H,8H2,1-2H3,(H,16,17);3-8,10H,1-2H3,(H,16,17);2-6,9H,7-8H2,1H3,(H,16,17);3*2-5H,6H2,1H3,(H,17,18);2-6H,7H2,1H3,(H,16,17);3-6H,7H2,1-2H3,(H,16,17);2*2-7H,8H2,1H3,(H,15,16).
What are the key properties of bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid has a molecular weight of 2345.43 g/mol, XLogP of 21.12, 31 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 159076264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).