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

C20H19ClN2O2S — CID 2153740

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C20H19ClN2O2S/c1-3-7-18(24)25-20-19(26-17-12-10-15(21)11-13-17)14(2)22-23(20)16-8-5-4-6-9-16/h4-6,8-13H,3,7H2,1-2H3
InChIKeyQLAJCJIKRQIHSK-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.69
Rot. Bonds6

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

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate (PubChem CID 2153740) 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] butanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate
PubChem CID2153740
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C20H19ClN2O2S/c1-3-7-18(24)25-20-19(26-17-12-10-15(21)11-13-17)14(2)22-23(20)16-8-5-4-6-9-16/h4-6,8-13H,3,7H2,1-2H3
InChIKeyQLAJCJIKRQIHSK-UHFFFAOYSA-N
XLogP5.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.69
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] butanoate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate (CID 2153740) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate is CCCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate?
The InChIKey is QLAJCJIKRQIHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-3-7-18(24)25-20-19(26-17-12-10-15(21)11-13-17)14(2)22-23(20)16-8-5-4-6-9-16/h4-6,8-13H,3,7H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] butanoate has a molecular weight of 386.90 g/mol, XLogP of 5.69, 6 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] butanoate is sourced from PubChem (CID 2153740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).