2-[(1-ethylpyrazol-4-yl)amino]benzoic acid

C12H13N3O2 — CID 62231031

IUPAC2-[(1-ethylpyrazol-4-yl)amino]benzoic acid
SMILESCCn1cc(Nc2ccccc2C(=O)O)cn1
InChIInChI=1S/C12H13N3O2/c1-2-15-8-9(7-13-15)14-11-6-4-3-5-10(11)12(16)17/h3-8,14H,2H2,1H3,(H,16,17)
InChIKeyNVAVTINKPGBRGL-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.34
Rot. Bonds4

About 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid

2-[(1-ethylpyrazol-4-yl)amino]benzoic acid (PubChem CID 62231031) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)amino]benzoic acid
PubChem CID62231031
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[(1-ethylpyrazol-4-yl)amino]benzoic acid
SMILESCCn1cc(Nc2ccccc2C(=O)O)cn1
InChIInChI=1S/C12H13N3O2/c1-2-15-8-9(7-13-15)14-11-6-4-3-5-10(11)12(16)17/h3-8,14H,2H2,1H3,(H,16,17)
InChIKeyNVAVTINKPGBRGL-UHFFFAOYSA-N
XLogP2.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpyrazol-4-yl)amino]isoquinoline-4-carboxylic acid
CID 106766574
2-[(1-ethylpyrazol-4-yl)amino]benzenesulfonamide
CID 43543696
N-(1-ethylpyrazol-4-yl)-2-methylbenzamide
CID 51078638
3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
CID 63744322
N-[2-(difluoromethylsulfonyl)phenyl]-1-ethylpyrazol-4-amine
CID 43543686
2-[(1-ethylpyrazol-4-yl)amino]-N-propan-2-ylbenzenesulfonamide
CID 43543691
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
2-amino-N-(1-ethylpyrazol-4-yl)-2-phenylacetamide
CID 43543649
2-[(1-benzylpyrazol-4-yl)amino]-3-fluorobenzoic acid
CID 110452897
3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid
CID 110452864
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid (CID 62231031) is 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid is CCn1cc(Nc2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid?
The InChIKey is NVAVTINKPGBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-15-8-9(7-13-15)14-11-6-4-3-5-10(11)12(16)17/h3-8,14H,2H2,1H3,(H,16,17).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid?
2-[(1-ethylpyrazol-4-yl)amino]benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 62231031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).