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

C25H25BrN2O3 — CID 66916212

IUPAC3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(C2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1Br
InChIInChI=1S/C25H25BrN2O3/c26-24-22(15-16-23(29)30)27-28(20-9-5-2-6-10-20)25(24)19-11-13-21(14-12-19)31-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H,29,30)
InChIKeyYVDPRKZKNZXRHZ-UHFFFAOYSA-N
MW481.39 g/mol
LogP6.49
Rot. Bonds7

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

3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid (PubChem CID 66916212) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
PubChem CID66916212
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(C2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1Br
InChIInChI=1S/C25H25BrN2O3/c26-24-22(15-16-23(29)30)27-28(20-9-5-2-6-10-20)25(24)19-11-13-21(14-12-19)31-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H,29,30)
InChIKeyYVDPRKZKNZXRHZ-UHFFFAOYSA-N
XLogP6.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 56.49
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

(E)-3-[1-cyclohexyl-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
CID 11420196
(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
(5Z)-3-cyclohexyl-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6245261
(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
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-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-cyclopentyl-2-(4-phenylmethoxyphenyl)cyclopent-2-en-1-one
CID 66879244

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid (CID 66916212) is 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid is O=C(O)C=Cc1nn(C2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1Br.
What is the InChIKey of 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The InChIKey is YVDPRKZKNZXRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c26-24-22(15-16-23(29)30)27-28(20-9-5-2-6-10-20)25(24)19-11-13-21(14-12-19)31-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H,29,30).
What are the key properties of 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid has a molecular weight of 481.39 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 66916212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).