(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate

C25H28N2O2S — CID 5071444

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)CCC2CCCCC2)c1Sc1ccccc1
InChIInChI=1S/C25H28N2O2S/c1-19-24(30-22-15-9-4-10-16-22)25(27(26-19)21-13-7-3-8-14-21)29-23(28)18-17-20-11-5-2-6-12-20/h3-4,7-10,13-16,20H,2,5-6,11-12,17-18H2,1H3
InChIKeyZKDMJZZESCUGLW-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.60
Rot. Bonds7

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate (PubChem CID 5071444) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate
PubChem CID5071444
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)CCC2CCCCC2)c1Sc1ccccc1
InChIInChI=1S/C25H28N2O2S/c1-19-24(30-22-15-9-4-10-16-22)25(27(26-19)21-13-7-3-8-14-21)29-23(28)18-17-20-11-5-2-6-12-20/h3-4,7-10,13-16,20H,2,5-6,11-12,17-18H2,1H3
InChIKeyZKDMJZZESCUGLW-UHFFFAOYSA-N
XLogP6.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate
CID 3468043
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate
CID 2153735
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobutanoate
CID 2316475
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
CID 2153752
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 3654203
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 3-cyclopentylpropanoate
CID 3475069
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153758
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 3352144
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate
CID 5071443
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate (CID 5071444) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate is Cc1nn(-c2ccccc2)c(OC(=O)CCC2CCCCC2)c1Sc1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate?
The InChIKey is ZKDMJZZESCUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-19-24(30-22-15-9-4-10-16-22)25(27(26-19)21-13-7-3-8-14-21)29-23(28)18-17-20-11-5-2-6-12-20/h3-4,7-10,13-16,20H,2,5-6,11-12,17-18H2,1H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate has a molecular weight of 420.58 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate is sourced from PubChem (CID 5071444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).