4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid

C14H14N2O4 — CID 58081217

IUPAC4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
SMILESCCOC(=O)c1cnn(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C14H14N2O4/c1-2-20-14(19)12-7-15-16(9-12)8-10-3-5-11(6-4-10)13(17)18/h3-7,9H,2,8H2,1H3,(H,17,18)
InChIKeyHVKOBTWONUDXRV-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.81
Rot. Bonds5

About 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid

4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 58081217) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
PubChem CID58081217
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
SMILESCCOC(=O)c1cnn(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C14H14N2O4/c1-2-20-14(19)12-7-15-16(9-12)8-10-3-5-11(6-4-10)13(17)18/h3-7,9H,2,8H2,1H3,(H,17,18)
InChIKeyHVKOBTWONUDXRV-UHFFFAOYSA-N
XLogP1.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate
CID 173012103
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid
CID 54231623

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid (CID 58081217) is 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid is CCOC(=O)c1cnn(Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is HVKOBTWONUDXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-20-14(19)12-7-15-16(9-12)8-10-3-5-11(6-4-10)13(17)18/h3-7,9H,2,8H2,1H3,(H,17,18).
What are the key properties of 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid?
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 58081217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).