6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid

C13H12N4O3 — CID 61320435

IUPAC6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCn1cc(C=CC(=O)Nc2ccc(C(=O)O)cn2)cn1
InChIInChI=1S/C13H12N4O3/c1-17-8-9(6-15-17)2-5-12(18)16-11-4-3-10(7-14-11)13(19)20/h2-8H,1H3,(H,19,20)(H,14,16,18)
InChIKeyYNEVZHIXXHSHAE-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.17
Rot. Bonds4

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

6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid (PubChem CID 61320435) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
PubChem CID61320435
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCn1cc(C=CC(=O)Nc2ccc(C(=O)O)cn2)cn1
InChIInChI=1S/C13H12N4O3/c1-17-8-9(6-15-17)2-5-12(18)16-11-4-3-10(7-14-11)13(19)20/h2-8H,1H3,(H,19,20)(H,14,16,18)
InChIKeyYNEVZHIXXHSHAE-UHFFFAOYSA-N
XLogP1.17
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
6-(but-2-enoylamino)pyridine-3-carboxylic acid
CID 78969127
2-methyl-6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoic acid
CID 77034435
(E)-3-(1-methylpyrazol-4-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30885025
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337452
1-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81157772
(E)-3-(1-methylpyrazol-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 19393377
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059
N-[2-(hydroxymethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 61497888
N-(2,2-diphenylpropyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74290300

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid (CID 61320435) is 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid is Cn1cc(C=CC(=O)Nc2ccc(C(=O)O)cn2)cn1.
What is the InChIKey of 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The InChIKey is YNEVZHIXXHSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-17-8-9(6-15-17)2-5-12(18)16-11-4-3-10(7-14-11)13(19)20/h2-8H,1H3,(H,19,20)(H,14,16,18).
What are the key properties of 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid?
6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 61320435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).