[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone

C23H24Cl2N2O4S — CID 54182814

IUPAC[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCc2ccc(Cl)cc2Cl)c(C)c(C)c1S(C)(=O)=O
InChIInChI=1S/C23H24Cl2N2O4S/c1-12-9-18(13(2)14(3)22(12)32(6,29)30)21(28)20-15(4)26-27(5)23(20)31-11-16-7-8-17(24)10-19(16)25/h7-10H,11H2,1-6H3
InChIKeyPDAGBBPTIAOTRL-UHFFFAOYSA-N
MW495.43 g/mol
LogP5.17
Rot. Bonds6

About [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone

[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone (PubChem CID 54182814) has the molecular formula C23H24Cl2N2O4S and a molecular weight of 495.43 g/mol. Its IUPAC name is [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
PubChem CID54182814
Molecular FormulaC23H24Cl2N2O4S
Molecular Weight495.43 g/mol
Exact Mass494.08
IUPAC Name[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCc2ccc(Cl)cc2Cl)c(C)c(C)c1S(C)(=O)=O
InChIInChI=1S/C23H24Cl2N2O4S/c1-12-9-18(13(2)14(3)22(12)32(6,29)30)21(28)20-15(4)26-27(5)23(20)31-11-16-7-8-17(24)10-19(16)25/h7-10H,11H2,1-6H3
InChIKeyPDAGBBPTIAOTRL-UHFFFAOYSA-N
XLogP5.17
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone (CID 54182814) is [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone is Cc1cc(C(=O)c2c(C)nn(C)c2OCc2ccc(Cl)cc2Cl)c(C)c(C)c1S(C)(=O)=O.
What is the InChIKey of [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
The InChIKey is PDAGBBPTIAOTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4S/c1-12-9-18(13(2)14(3)22(12)32(6,29)30)21(28)20-15(4)26-27(5)23(20)31-11-16-7-8-17(24)10-19(16)25/h7-10H,11H2,1-6H3.
What are the key properties of [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone?
[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone has a molecular weight of 495.43 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 54182814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).