(E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H14N4O3 — CID 82873647

IUPAC(E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ccc(CNC(=O)c2cncc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C14H14N4O3/c1-18-5-4-12(17-18)9-16-14(21)11-6-10(7-15-8-11)2-3-13(19)20/h2-8H,9H2,1H3,(H,16,21)(H,19,20)/b3-2+
InChIKeyPWGCJTPRMOLEKZ-NSCUHMNNSA-N
MW286.29 g/mol
LogP0.84
Rot. Bonds5

About (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 82873647) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID82873647
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ccc(CNC(=O)c2cncc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C14H14N4O3/c1-18-5-4-12(17-18)9-16-14(21)11-6-10(7-15-8-11)2-3-13(19)20/h2-8H,9H2,1H3,(H,16,21)(H,19,20)/b3-2+
InChIKeyPWGCJTPRMOLEKZ-NSCUHMNNSA-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

3-[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76909072
(E)-3-[3-methyl-5-[(1-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 82873784
3,5-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103908537
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
2,6-dichloro-N-[(1-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide
CID 82882213
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914
3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330923
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
(E)-3-[5-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415115
3-bromo-5-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 113460821
3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882800

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 82873647) is (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is Cn1ccc(CNC(=O)c2cncc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PWGCJTPRMOLEKZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-18-5-4-12(17-18)9-16-14(21)11-6-10(7-15-8-11)2-3-13(19)20/h2-8H,9H2,1H3,(H,16,21)(H,19,20)/b3-2+.
What are the key properties of (E)-3-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[(1-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-[5-[(1-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 82873647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).