(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid

C9H12N2O2 — CID 5374712

IUPAC(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCCn1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C9H12N2O2/c1-3-11-7(2)8(6-10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4+
InChIKeyYUDAQQKQCULJEW-SNAWJCMRSA-N
MW180.21 g/mol
LogP1.31
Rot. Bonds3

About (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 5374712) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid
PubChem CID5374712
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCCn1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C9H12N2O2/c1-3-11-7(2)8(6-10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4+
InChIKeyYUDAQQKQCULJEW-SNAWJCMRSA-N
XLogP1.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid (CID 5374712) is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid is CCn1ncc(/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is YUDAQQKQCULJEW-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-11-7(2)8(6-10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 5374712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).