(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone

C24H27ClN2O4S — CID 54486072

IUPAC(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone
SMILESCCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H27ClN2O4S/c1-6-11-27-24(31-14-18-9-7-15(2)8-10-18)20(13-26-27)22(28)19-12-16(3)23(32(5,29)30)17(4)21(19)25/h7-10,12-13H,6,11,14H2,1-5H3
InChIKeyXSJXNSWAZFGGMS-UHFFFAOYSA-N
MW475.01 g/mol
LogP5.09
Rot. Bonds8

About (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone

(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone (PubChem CID 54486072) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone
PubChem CID54486072
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC Name(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone
SMILESCCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H27ClN2O4S/c1-6-11-27-24(31-14-18-9-7-15(2)8-10-18)20(13-26-27)22(28)19-12-16(3)23(32(5,29)30)17(4)21(19)25/h7-10,12-13H,6,11,14H2,1-5H3
InChIKeyXSJXNSWAZFGGMS-UHFFFAOYSA-N
XLogP5.09
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone?
The IUPAC name of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone (CID 54486072) is (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone.
What is the SMILES notation for (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone?
The canonical SMILES for (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone is CCCn1ncc(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone?
The InChIKey is XSJXNSWAZFGGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-6-11-27-24(31-14-18-9-7-15(2)8-10-18)20(13-26-27)22(28)19-12-16(3)23(32(5,29)30)17(4)21(19)25/h7-10,12-13H,6,11,14H2,1-5H3.
What are the key properties of (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone?
(2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone has a molecular weight of 475.01 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[5-[(4-methylphenyl)methoxy]-1-propylpyrazol-4-yl]methanone is sourced from PubChem (CID 54486072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).