(E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid

C22H28N2O3 — CID 70790775

IUPAC(E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid
SMILESCCCCOc1ccc(-c2cc(/C=C/C(=O)O)nn2C2CCCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-2-3-15-27-20-12-9-17(10-13-20)21-16-18(11-14-22(25)26)23-24(21)19-7-5-4-6-8-19/h9-14,16,19H,2-8,15H2,1H3,(H,25,26)/b14-11+
InChIKeyHZKFEMQXIMERQQ-SDNWHVSQSA-N
MW368.48 g/mol
LogP5.33
Rot. Bonds8

About (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid

(E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid (PubChem CID 70790775) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid
PubChem CID70790775
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid
SMILESCCCCOc1ccc(-c2cc(/C=C/C(=O)O)nn2C2CCCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-2-3-15-27-20-12-9-17(10-13-20)21-16-18(11-14-22(25)26)23-24(21)19-7-5-4-6-8-19/h9-14,16,19H,2-8,15H2,1H3,(H,25,26)/b14-11+
InChIKeyHZKFEMQXIMERQQ-SDNWHVSQSA-N
XLogP5.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-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-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid (CID 70790775) is (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid is CCCCOc1ccc(-c2cc(/C=C/C(=O)O)nn2C2CCCCC2)cc1.
What is the InChIKey of (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid?
The InChIKey is HZKFEMQXIMERQQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-2-3-15-27-20-12-9-17(10-13-20)21-16-18(11-14-22(25)26)23-24(21)19-7-5-4-6-8-19/h9-14,16,19H,2-8,15H2,1H3,(H,25,26)/b14-11+.
What are the key properties of (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid?
(E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid has a molecular weight of 368.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 70790775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).