[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate

C22H24N2O2S — CID 2153746

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)CC(C)C)cc1
InChIInChI=1S/C22H24N2O2S/c1-15(2)14-20(25)26-22-21(27-19-12-10-16(3)11-13-19)17(4)23-24(22)18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3
InChIKeyIQRNMGZKTTZEGW-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.59
Rot. Bonds6

About [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate (PubChem CID 2153746) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate
PubChem CID2153746
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)CC(C)C)cc1
InChIInChI=1S/C22H24N2O2S/c1-15(2)14-20(25)26-22-21(27-19-12-10-16(3)11-13-19)17(4)23-24(22)18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3
InChIKeyIQRNMGZKTTZEGW-UHFFFAOYSA-N
XLogP5.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate (CID 2153746) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate is Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)CC(C)C)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate?
The InChIKey is IQRNMGZKTTZEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15(2)14-20(25)26-22-21(27-19-12-10-16(3)11-13-19)17(4)23-24(22)18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate has a molecular weight of 380.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 3-methylbutanoate is sourced from PubChem (CID 2153746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).