1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid

C13H12N2O4 — CID 82365495

IUPAC1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)9-3-5-11(6-4-9)15-8-10(7-14-15)12(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyKDNLFCHDJHSBRO-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.75
Rot. Bonds4

About 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid

1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82365495) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
PubChem CID82365495
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)9-3-5-11(6-4-9)15-8-10(7-14-15)12(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyKDNLFCHDJHSBRO-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(4-aminopyrazol-1-yl)pyrazol-1-yl]benzoate
CID 17383699
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
ethyl 4-(4-cyanopyrazol-1-yl)benzoate
CID 174605681
ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
ethyl 1-(6-cyano-3-pyridinyl)pyrazole-4-carboxylate
CID 113320668
ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
CID 162044011
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid (CID 82365495) is 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid is CCOC(=O)c1ccc(-n2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is KDNLFCHDJHSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-13(18)9-3-5-11(6-4-9)15-8-10(7-14-15)12(16)17/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid?
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).