3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid

C13H12N4O3 — CID 76907383

IUPAC3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)Cn2cccn2)n1
InChIInChI=1S/C13H12N4O3/c18-12(9-17-8-2-7-14-17)16-11-4-1-3-10(15-11)5-6-13(19)20/h1-8H,9H2,(H,19,20)(H,15,16,18)
InChIKeyZVEVADFBOCXHNS-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.01
Rot. Bonds5

About 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid

3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid (PubChem CID 76907383) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid
PubChem CID76907383
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)Cn2cccn2)n1
InChIInChI=1S/C13H12N4O3/c18-12(9-17-8-2-7-14-17)16-11-4-1-3-10(15-11)5-6-13(19)20/h1-8H,9H2,(H,19,20)(H,15,16,18)
InChIKeyZVEVADFBOCXHNS-UHFFFAOYSA-N
XLogP1.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.01
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

(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 94230843
(E)-3-[6-(3,3-dimethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374977
(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114876532
3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971815
(E)-3-[6-(2-ethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374976
3-[6-(dimethylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 79153991
(E)-3-[6-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-2-pyridinyl]prop-2-enoic acid
CID 103211923
(E)-3-[6-(cyclopropylcarbamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 62698184
(E)-3-[6-[(2-methylcyclopropanecarbonyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 109374970
N-(2,6-dichlorophenyl)-2-pyrazol-1-ylacetamide
CID 110690005
(E)-3-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
3-[6-[(5-methylfuran-2-carbonyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 76907496

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid (CID 76907383) is 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NC(=O)Cn2cccn2)n1.
What is the InChIKey of 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is ZVEVADFBOCXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-12(9-17-8-2-7-14-17)16-11-4-1-3-10(15-11)5-6-13(19)20/h1-8H,9H2,(H,19,20)(H,15,16,18).
What are the key properties of 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-pyrazol-1-ylacetyl)amino]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76907383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).