(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid

C16H17ClN2O2 — CID 110447033

IUPAC(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(Cl)c(-c2c(C)nn(C)c2C)c1
InChIInChI=1S/C16H17ClN2O2/c1-9(7-15(20)21)12-5-6-14(17)13(8-12)16-10(2)18-19(4)11(16)3/h5-8H,1-4H3,(H,20,21)/b9-7+
InChIKeyLHYQUOJHIXDLFH-VQHVLOKHSA-N
MW304.78 g/mol
LogP3.85
Rot. Bonds3

About (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid

(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid (PubChem CID 110447033) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid
PubChem CID110447033
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(Cl)c(-c2c(C)nn(C)c2C)c1
InChIInChI=1S/C16H17ClN2O2/c1-9(7-15(20)21)12-5-6-14(17)13(8-12)16-10(2)18-19(4)11(16)3/h5-8H,1-4H3,(H,20,21)/b9-7+
InChIKeyLHYQUOJHIXDLFH-VQHVLOKHSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-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-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid (CID 110447033) is (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(Cl)c(-c2c(C)nn(C)c2C)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid?
The InChIKey is LHYQUOJHIXDLFH-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-9(7-15(20)21)12-5-6-14(17)13(8-12)16-10(2)18-19(4)11(16)3/h5-8H,1-4H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid?
(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid has a molecular weight of 304.78 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid is sourced from PubChem (CID 110447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).