(E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid

C12H10ClN3O2 — CID 80633271

IUPAC(E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1nn(-c2ccc(/C=C/C(=O)O)cn2)cc1Cl
InChIInChI=1S/C12H10ClN3O2/c1-8-10(13)7-16(15-8)11-4-2-9(6-14-11)3-5-12(17)18/h2-7H,1H3,(H,17,18)/b5-3+
InChIKeyHBLPWEAYNKVFMU-HWKANZROSA-N
MW263.68 g/mol
LogP2.33
Rot. Bonds3

About (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633271) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80633271
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name(E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1nn(-c2ccc(/C=C/C(=O)O)cn2)cc1Cl
InChIInChI=1S/C12H10ClN3O2/c1-8-10(13)7-16(15-8)11-4-2-9(6-14-11)3-5-12(17)18/h2-7H,1H3,(H,17,18)/b5-3+
InChIKeyHBLPWEAYNKVFMU-HWKANZROSA-N
XLogP2.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 80633271) is (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid is Cc1nn(-c2ccc(/C=C/C(=O)O)cn2)cc1Cl.
What is the InChIKey of (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HBLPWEAYNKVFMU-HWKANZROSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-8-10(13)7-16(15-8)11-4-2-9(6-14-11)3-5-12(17)18/h2-7H,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 263.68 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).