(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H14N4O3 — CID 107525892

IUPAC(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCn1nccc1CNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C14H14N4O3/c1-18-11(6-8-17-18)9-16-14(21)13-10(3-2-7-15-13)4-5-12(19)20/h2-8H,9H2,1H3,(H,16,21)(H,19,20)/b5-4+
InChIKeyFNDNJDRZFAHTKB-SNAWJCMRSA-N
MW286.29 g/mol
LogP0.84
Rot. Bonds5

About (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525892) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107525892
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCn1nccc1CNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C14H14N4O3/c1-18-11(6-8-17-18)9-16-14(21)13-10(3-2-7-15-13)4-5-12(19)20/h2-8H,9H2,1H3,(H,16,21)(H,19,20)/b5-4+
InChIKeyFNDNJDRZFAHTKB-SNAWJCMRSA-N
XLogP0.84
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.84
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-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76989072
(E)-3-[2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525843
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525694
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid
CID 103252130
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
3-amino-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63304139
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526045

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107525892) is (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is Cn1nccc1CNC(=O)c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is FNDNJDRZFAHTKB-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-18-11(6-8-17-18)9-16-14(21)13-10(3-2-7-15-13)4-5-12(19)20/h2-8H,9H2,1H3,(H,16,21)(H,19,20)/b5-4+.
What are the key properties of (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).