[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate

C25H21ClN2O2S — CID 2153735

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)CCc2ccccc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-18-24(31-22-15-13-20(26)14-16-22)25(28(27-18)21-10-6-3-7-11-21)30-23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17H2,1H3
InChIKeyXLGCJHOCEFTIFQ-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.52
Rot. Bonds7

About [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate (PubChem CID 2153735) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate
PubChem CID2153735
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)CCc2ccccc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-18-24(31-22-15-13-20(26)14-16-22)25(28(27-18)21-10-6-3-7-11-21)30-23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17H2,1H3
InChIKeyXLGCJHOCEFTIFQ-UHFFFAOYSA-N
XLogP6.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate (CID 2153735) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate is Cc1nn(-c2ccccc2)c(OC(=O)CCc2ccccc2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate?
The InChIKey is XLGCJHOCEFTIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-18-24(31-22-15-13-20(26)14-16-22)25(28(27-18)21-10-6-3-7-11-21)30-23(29)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17H2,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate has a molecular weight of 448.98 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate is sourced from PubChem (CID 2153735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).