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

C14H14N4O3 — CID 76978837

IUPAC3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCCn2cccn2)nc1
InChIInChI=1S/C14H14N4O3/c19-13(20)5-3-11-2-4-12(16-10-11)14(21)15-7-9-18-8-1-6-17-18/h1-6,8,10H,7,9H2,(H,15,21)(H,19,20)
InChIKeyNYFMVOLIEUMROR-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.81
Rot. Bonds6

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

3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76978837) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76978837
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCCn2cccn2)nc1
InChIInChI=1S/C14H14N4O3/c19-13(20)5-3-11-2-4-12(16-10-11)14(21)15-7-9-18-8-1-6-17-18/h1-6,8,10H,7,9H2,(H,15,21)(H,19,20)
InChIKeyNYFMVOLIEUMROR-UHFFFAOYSA-N
XLogP0.81
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.81
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

6-amino-N-(2-pyrazol-1-ylethyl)pyridazine-3-carboxamide
CID 62186175
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 116787726
2-[3-(2-pyrazol-1-ylethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19623378
6-hydrazinyl-N-(2-pyrazol-1-ylethyl)pyridazine-3-carboxamide
CID 62243686
N-(2-pyrazol-1-ylethyl)-1,2-oxazole-3-carboxamide
CID 166135903
4-(2-pyrazol-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113385006
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
5-[(2-pyrazol-1-ylethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090461
6-amino-N-(2-pyrazol-1-ylethyl)pyridine-2-carboxamide
CID 62239354
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106376541

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 76978837) is 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NCCn2cccn2)nc1.
What is the InChIKey of 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NYFMVOLIEUMROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(20)5-3-11-2-4-12(16-10-11)14(21)15-7-9-18-8-1-6-17-18/h1-6,8,10H,7,9H2,(H,15,21)(H,19,20).
What are the key properties of 3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 0.81, 6 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-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76978837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).