3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid

C18H17N3O2 — CID 110452864

IUPAC3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-13-7-8-15(18(22)23)9-17(13)20-16-10-19-21(12-16)11-14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3,(H,22,23)
InChIKeyYDNGKNJUNXQITA-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.68
Rot. Bonds5

About 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid

3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid (PubChem CID 110452864) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid
PubChem CID110452864
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-13-7-8-15(18(22)23)9-17(13)20-16-10-19-21(12-16)11-14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3,(H,22,23)
InChIKeyYDNGKNJUNXQITA-UHFFFAOYSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpyrazol-4-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 55946939
1-N-(1-benzylpyrazol-4-yl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 166194202
4-methyl-3-(pyridin-3-ylamino)benzoic acid
CID 82536002
3-[(1-benzylpyrazol-4-yl)amino]propanoic acid
CID 82539638
N-(1-benzylpyrazol-4-yl)-2-fluoro-5-methylpyrimidin-4-amine
CID 164643893
3,5-diacetamido-N-(1-benzylpyrazol-4-yl)benzamide
CID 60552582
4-[2-[(1-benzylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid
CID 68571866
2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid
CID 110452897
3-[(1-benzylpyrazol-4-yl)amino]-2-methylbutan-2-ol
CID 65337518
N-(1-benzylpyrazol-4-yl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 60552677
N-(1-benzylpyrazol-4-yl)-2-(propan-2-ylamino)acetamide
CID 60945148
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid (CID 110452864) is 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid?
The InChIKey is YDNGKNJUNXQITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-7-8-15(18(22)23)9-17(13)20-16-10-19-21(12-16)11-14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3,(H,22,23).
What are the key properties of 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid?
3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 110452864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).