[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate

C24H26N2O4S — CID 4181816

IUPAC[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H26N2O4S/c1-17-13-15-21(16-14-17)31(28,29)22-18(2)25-26(20-11-7-4-8-12-20)23(22)30-24(27)19-9-5-3-6-10-19/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3
InChIKeyDAIDTYPPKPWYGR-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.81
Rot. Bonds5

About [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate (PubChem CID 4181816) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
PubChem CID4181816
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H26N2O4S/c1-17-13-15-21(16-14-17)31(28,29)22-18(2)25-26(20-11-7-4-8-12-20)23(22)30-24(27)19-9-5-3-6-10-19/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3
InChIKeyDAIDTYPPKPWYGR-UHFFFAOYSA-N
XLogP4.81
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
CID 5223275
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 3654203
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-cyclopentylpropanoate
CID 5175265
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate (CID 4181816) is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate is Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)C2CCCCC2)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate?
The InChIKey is DAIDTYPPKPWYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-17-13-15-21(16-14-17)31(28,29)22-18(2)25-26(20-11-7-4-8-12-20)23(22)30-24(27)19-9-5-3-6-10-19/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate?
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate has a molecular weight of 438.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 4181816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).