(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid

C15H15ClN2O3 — CID 116802460

IUPAC(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCC(C)n1cc(Oc2ccc(/C=C/C(=O)O)cc2Cl)cn1
InChIInChI=1S/C15H15ClN2O3/c1-10(2)18-9-12(8-17-18)21-14-5-3-11(7-13(14)16)4-6-15(19)20/h3-10H,1-2H3,(H,19,20)/b6-4+
InChIKeyNTOGIJIMLGRDGP-GQCTYLIASA-N
MW306.75 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 116802460) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
PubChem CID116802460
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCC(C)n1cc(Oc2ccc(/C=C/C(=O)O)cc2Cl)cn1
InChIInChI=1S/C15H15ClN2O3/c1-10(2)18-9-12(8-17-18)21-14-5-3-11(7-13(14)16)4-6-15(19)20/h3-10H,1-2H3,(H,19,20)/b6-4+
InChIKeyNTOGIJIMLGRDGP-GQCTYLIASA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]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

Related Compounds

(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802431
(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 114859083
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804291
(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003836
(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151863
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid (CID 116802460) is (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid is CC(C)n1cc(Oc2ccc(/C=C/C(=O)O)cc2Cl)cn1.
What is the InChIKey of (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is NTOGIJIMLGRDGP-GQCTYLIASA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(2)18-9-12(8-17-18)21-14-5-3-11(7-13(14)16)4-6-15(19)20/h3-10H,1-2H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 116802460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).