[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H21ClN2O4S — CID 1368994

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C21H21ClN2O4S/c1-12-20(29-16-8-6-15(22)7-9-16)13(2)24(23-12)21(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h6-11H,1-5H3
InChIKeyQXJJMUPDMGPDAU-UHFFFAOYSA-N
MW432.93 g/mol
LogP5.02
Rot. Bonds6

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 1368994) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID1368994
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C21H21ClN2O4S/c1-12-20(29-16-8-6-15(22)7-9-16)13(2)24(23-12)21(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h6-11H,1-5H3
InChIKeyQXJJMUPDMGPDAU-UHFFFAOYSA-N
XLogP5.02
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 1368994) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc(OC)c1OC.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QXJJMUPDMGPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-12-20(29-16-8-6-15(22)7-9-16)13(2)24(23-12)21(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h6-11H,1-5H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 432.93 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 1368994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).