3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid

C20H19N3O3 — CID 167980507

IUPAC3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid
SMILESCCn1cc(C(=O)Nc2cccc(-c3cccc(C(=O)O)c3)c2)c(C)n1
InChIInChI=1S/C20H19N3O3/c1-3-23-12-18(13(2)22-23)19(24)21-17-9-5-7-15(11-17)14-6-4-8-16(10-14)20(25)26/h4-12H,3H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFBEKTILIJNYOTI-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.83
Rot. Bonds5

About 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid

3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid (PubChem CID 167980507) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid
PubChem CID167980507
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid
SMILESCCn1cc(C(=O)Nc2cccc(-c3cccc(C(=O)O)c3)c2)c(C)n1
InChIInChI=1S/C20H19N3O3/c1-3-23-12-18(13(2)22-23)19(24)21-17-9-5-7-15(11-17)14-6-4-8-16(10-14)20(25)26/h4-12H,3H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFBEKTILIJNYOTI-UHFFFAOYSA-N
XLogP3.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(1-ethylpyrazole-4-carbonyl)amino]phenyl]benzoic acid
CID 167774425
1-ethyl-N-(3-methoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 19474230
N-(4-acetylphenyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474225
dimethyl 5-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 19474183
ethyl 7-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19474427
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
1-ethyl-N-[4-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-3-methylpyrazole-4-carboxamide
CID 4774253
N-(3-tert-butylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 158670361
1-ethyl-3-methylpyrazole-4-carbohydrazide
CID 46318394
N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801518
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474460

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid?
The IUPAC name of 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid (CID 167980507) is 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid is CCn1cc(C(=O)Nc2cccc(-c3cccc(C(=O)O)c3)c2)c(C)n1.
What is the InChIKey of 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid?
The InChIKey is FBEKTILIJNYOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-23-12-18(13(2)22-23)19(24)21-17-9-5-7-15(11-17)14-6-4-8-16(10-14)20(25)26/h4-12H,3H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid?
3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 167980507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).