4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid

C14H13N3O3 — CID 43170119

IUPAC4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCn1cc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H13N3O3/c1-17-9-10(8-15-17)2-7-13(18)16-12-5-3-11(4-6-12)14(19)20/h2-9H,1H3,(H,16,18)(H,19,20)/b7-2+
InChIKeyHYZZDTZQPGTHFF-FARCUNLSSA-N
MW271.28 g/mol
LogP1.77
Rot. Bonds4

About 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 43170119) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID43170119
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCn1cc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H13N3O3/c1-17-9-10(8-15-17)2-7-13(18)16-12-5-3-11(4-6-12)14(19)20/h2-9H,1H3,(H,16,18)(H,19,20)/b7-2+
InChIKeyHYZZDTZQPGTHFF-FARCUNLSSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.77
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

6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 61320435
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 24659629
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
(E)-N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 30991883
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435
(E)-3-(1-phenylpyrazol-4-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 46535526
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(Z)-N-(1-ethylindol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 97456599
(E)-3-(1-methylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680958

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid (CID 43170119) is 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid is Cn1cc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is HYZZDTZQPGTHFF-FARCUNLSSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-17-9-10(8-15-17)2-7-13(18)16-12-5-3-11(4-6-12)14(19)20/h2-9H,1H3,(H,16,18)(H,19,20)/b7-2+.
What are the key properties of 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43170119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).