(E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid

C31H30N2O3 — CID 11420196

IUPAC(E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(C2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C31H30N2O3/c34-29(35)21-20-28-30(24-12-6-2-7-13-24)31(33(32-28)26-14-8-3-9-15-26)25-16-18-27(19-17-25)36-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,16-21,26H,3,8-9,14-15,22H2,(H,34,35)/b21-20+
InChIKeyVYELRUUMVSXCEN-QZQOTICOSA-N
MW478.59 g/mol
LogP7.40
Rot. Bonds8

About (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid

(E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid (PubChem CID 11420196) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
PubChem CID11420196
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name(E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(C2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccccc1
InChIInChI=1S/C31H30N2O3/c34-29(35)21-20-28-30(24-12-6-2-7-13-24)31(33(32-28)26-14-8-3-9-15-26)25-16-18-27(19-17-25)36-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,16-21,26H,3,8-9,14-15,22H2,(H,34,35)/b21-20+
InChIKeyVYELRUUMVSXCEN-QZQOTICOSA-N
XLogP7.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
CID 66916212
(E)-3-[5-(4-butoxyphenyl)-1-cyclohexylpyrazol-3-yl]prop-2-enoic acid
CID 70790775
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
CID 159955283
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11432311
3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11376065
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21084282
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid (CID 11420196) is (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(C2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The InChIKey is VYELRUUMVSXCEN-QZQOTICOSA-N. The full InChI is InChI=1S/C31H30N2O3/c34-29(35)21-20-28-30(24-12-6-2-7-13-24)31(33(32-28)26-14-8-3-9-15-26)25-16-18-27(19-17-25)36-22-23-10-4-1-5-11-23/h1-2,4-7,10-13,16-21,26H,3,8-9,14-15,22H2,(H,34,35)/b21-20+.
What are the key properties of (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
(E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid has a molecular weight of 478.59 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11420196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).