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

C19H17ClN2O2S — CID 2153738

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17ClN2O2S/c1-3-17(23)24-19-18(25-16-11-9-14(20)10-12-16)13(2)21-22(19)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyBVAFNDSYOQCXIZ-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.30
Rot. Bonds5

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

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate (PubChem CID 2153738) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate
PubChem CID2153738
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H17ClN2O2S/c1-3-17(23)24-19-18(25-16-11-9-14(20)10-12-16)13(2)21-22(19)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyBVAFNDSYOQCXIZ-UHFFFAOYSA-N
XLogP5.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.30
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] propanoate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate (CID 2153738) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate is CCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate?
The InChIKey is BVAFNDSYOQCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-3-17(23)24-19-18(25-16-11-9-14(20)10-12-16)13(2)21-22(19)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] propanoate has a molecular weight of 372.88 g/mol, XLogP of 5.30, 5 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] propanoate is sourced from PubChem (CID 2153738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).