[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate

C20H19ClN2O2S — CID 2153739

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-13(2)20(24)25-19-18(26-17-11-9-15(21)10-12-17)14(3)22-23(19)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyFUCVBNDTKJEPNR-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.55
Rot. Bonds5

About [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate (PubChem CID 2153739) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate
PubChem CID2153739
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-13(2)20(24)25-19-18(26-17-11-9-15(21)10-12-17)14(3)22-23(19)16-7-5-4-6-8-16/h4-13H,1-3H3
InChIKeyFUCVBNDTKJEPNR-UHFFFAOYSA-N
XLogP5.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.55
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] 2-methylpropanoate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate (CID 2153739) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate is Cc1nn(-c2ccccc2)c(OC(=O)C(C)C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate?
The InChIKey is FUCVBNDTKJEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-13(2)20(24)25-19-18(26-17-11-9-15(21)10-12-17)14(3)22-23(19)16-7-5-4-6-8-16/h4-13H,1-3H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-methylpropanoate has a molecular weight of 386.90 g/mol, XLogP of 5.55, 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] 2-methylpropanoate is sourced from PubChem (CID 2153739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).