[4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate

C32H40N2O2 — CID 90988946

IUPAC[4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(-c3c(CC)c(-c4ccccc4)nn3C3CCC3)cc2)CC1
InChIInChI=1S/C32H40N2O2/c1-3-5-10-23-15-17-26(18-16-23)32(35)36-28-21-19-25(20-22-28)31-29(4-2)30(24-11-7-6-8-12-24)33-34(31)27-13-9-14-27/h6-8,11-12,19-23,26-27H,3-5,9-10,13-18H2,1-2H3
InChIKeyARPSJDDTTPYLHN-UHFFFAOYSA-N
MW484.68 g/mol
LogP8.41
Rot. Bonds9

About [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate

[4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 90988946) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID90988946
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name[4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(-c3c(CC)c(-c4ccccc4)nn3C3CCC3)cc2)CC1
InChIInChI=1S/C32H40N2O2/c1-3-5-10-23-15-17-26(18-16-23)32(35)36-28-21-19-25(20-22-28)31-29(4-2)30(24-11-7-6-8-12-24)33-34(31)27-13-9-14-27/h6-8,11-12,19-23,26-27H,3-5,9-10,13-18H2,1-2H3
InChIKeyARPSJDDTTPYLHN-UHFFFAOYSA-N
XLogP8.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123
1-cyclopentyl-4-ethyl-3,5-bis(4-methoxyphenyl)pyrazole
CID 19587444
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 102132847
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate (CID 90988946) is [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(-c3c(CC)c(-c4ccccc4)nn3C3CCC3)cc2)CC1.
What is the InChIKey of [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is ARPSJDDTTPYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-3-5-10-23-15-17-26(18-16-23)32(35)36-28-21-19-25(20-22-28)31-29(4-2)30(24-11-7-6-8-12-24)33-34(31)27-13-9-14-27/h6-8,11-12,19-23,26-27H,3-5,9-10,13-18H2,1-2H3.
What are the key properties of [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate?
[4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 484.68 g/mol, XLogP of 8.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclobutyl-4-ethyl-3-phenylpyrazol-5-yl)phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 90988946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).