2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid

C15H15N3O3 — CID 77034435

IUPAC2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
SMILESCc1cccc(NC(=O)C=Cc2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C15H15N3O3/c1-10-4-3-5-12(14(10)15(20)21)17-13(19)7-6-11-8-16-18(2)9-11/h3-9H,1-2H3,(H,17,19)(H,20,21)
InChIKeyCYIUSFZUOZGJOU-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.08
Rot. Bonds4

About 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid

2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid (PubChem CID 77034435) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
PubChem CID77034435
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
SMILESCc1cccc(NC(=O)C=Cc2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C15H15N3O3/c1-10-4-3-5-12(14(10)15(20)21)17-13(19)7-6-11-8-16-18(2)9-11/h3-9H,1-2H3,(H,17,19)(H,20,21)
InChIKeyCYIUSFZUOZGJOU-UHFFFAOYSA-N
XLogP2.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 61497888
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
(E)-3-(1-methylpyrazol-4-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30885025
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 61320435
2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-6-methylbenzoic acid
CID 77034433
(E)-N-[1-(2-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 18192277
(E)-3-(1-methylpyrazol-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 19393377
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
2-acetamido-6-methylbenzoic acid
CID 2801400

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid (CID 77034435) is 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid is Cc1cccc(NC(=O)C=Cc2cnn(C)c2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid?
The InChIKey is CYIUSFZUOZGJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-4-3-5-12(14(10)15(20)21)17-13(19)7-6-11-8-16-18(2)9-11/h3-9H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid?
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 77034435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).