(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C13H10N4O3 — CID 116787726

IUPAC(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)Nc2cccnn2)nc1
InChIInChI=1S/C13H10N4O3/c18-12(19)6-4-9-3-5-10(14-8-9)13(20)16-11-2-1-7-15-17-11/h1-8H,(H,18,19)(H,16,17,20)/b6-4+
InChIKeySBMQBRXBBRZFTA-GQCTYLIASA-N
MW270.25 g/mol
LogP1.22
Rot. Bonds4

About (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 116787726) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID116787726
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)Nc2cccnn2)nc1
InChIInChI=1S/C13H10N4O3/c18-12(19)6-4-9-3-5-10(14-8-9)13(20)16-11-2-1-7-15-17-11/h1-8H,(H,18,19)(H,16,17,20)/b6-4+
InChIKeySBMQBRXBBRZFTA-GQCTYLIASA-N
XLogP1.22
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526082
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
5-(pyridazin-3-ylcarbamoyl)pyridine-2-carboxylic acid
CID 113238409
3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978837
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide
CID 116787521
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
5-chloro-N-pyridazin-3-ylpentanamide
CID 116786504
(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 (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 116787726) is (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)Nc2cccnn2)nc1.
What is the InChIKey of (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is SBMQBRXBBRZFTA-GQCTYLIASA-N. The full InChI is InChI=1S/C13H10N4O3/c18-12(19)6-4-9-3-5-10(14-8-9)13(20)16-11-2-1-7-15-17-11/h1-8H,(H,18,19)(H,16,17,20)/b6-4+.
What are the key properties of (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 116787726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).