3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate

C28H27F3N4O4 — CID 129034804

IUPAC3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCOC(=O)c2cc(C)n(Cc3ccc(F)c(F)c3)n2)n(Cc2ccccc2F)n1
InChIInChI=1S/C28H27F3N4O4/c1-3-38-27(36)26-15-21(35(33-26)17-20-7-4-5-9-22(20)29)8-6-12-39-28(37)25-13-18(2)34(32-25)16-19-10-11-23(30)24(31)14-19/h4-5,7,9-11,13-15H,3,6,8,12,16-17H2,1-2H3
InChIKeyIGWVFLUUABYARX-UHFFFAOYSA-N
MW540.54 g/mol
LogP4.87
Rot. Bonds11

About 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate

3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 129034804) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
PubChem CID129034804
Molecular FormulaC28H27F3N4O4
Molecular Weight540.54 g/mol
Exact Mass540.20
IUPAC Name3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCOC(=O)c2cc(C)n(Cc3ccc(F)c(F)c3)n2)n(Cc2ccccc2F)n1
InChIInChI=1S/C28H27F3N4O4/c1-3-38-27(36)26-15-21(35(33-26)17-20-7-4-5-9-22(20)29)8-6-12-39-28(37)25-13-18(2)34(32-25)16-19-10-11-23(30)24(31)14-19/h4-5,7,9-11,13-15H,3,6,8,12,16-17H2,1-2H3
InChIKeyIGWVFLUUABYARX-UHFFFAOYSA-N
XLogP4.87
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
methyl 1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboxylate
CID 118962307
ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
CID 19799548
ethyl 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 110458349
ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 82589221
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 58832830
1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 90351323
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate (CID 129034804) is 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(CCCOC(=O)c2cc(C)n(Cc3ccc(F)c(F)c3)n2)n(Cc2ccccc2F)n1.
What is the InChIKey of 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is IGWVFLUUABYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-3-38-27(36)26-15-21(35(33-26)17-20-7-4-5-9-22(20)29)8-6-12-39-28(37)25-13-18(2)34(32-25)16-19-10-11-23(30)24(31)14-19/h4-5,7,9-11,13-15H,3,6,8,12,16-17H2,1-2H3.
What are the key properties of 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 540.54 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxycarbonyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]propyl 1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 129034804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).