(E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid

C12H14N4O2 — CID 29019197

IUPAC(E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2ccnc2C)c1/C=C/C(=O)O
InChIInChI=1S/C12H14N4O2/c1-8-10(4-5-11(17)18)12(15(3)14-8)16-7-6-13-9(16)2/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyAESKSZKSVLHBGV-SNAWJCMRSA-N
MW246.27 g/mol
LogP1.32
Rot. Bonds3

About (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 29019197) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID29019197
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2ccnc2C)c1/C=C/C(=O)O
InChIInChI=1S/C12H14N4O2/c1-8-10(4-5-11(17)18)12(15(3)14-8)16-7-6-13-9(16)2/h4-7H,1-3H3,(H,17,18)/b5-4+
InChIKeyAESKSZKSVLHBGV-SNAWJCMRSA-N
XLogP1.32
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]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-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid (CID 29019197) is (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2ccnc2C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is AESKSZKSVLHBGV-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-10(4-5-11(17)18)12(15(3)14-8)16-7-6-13-9(16)2/h4-7H,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-(2-methylimidazol-1-yl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29019197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).