N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide

C21H19ClF3N3O3S — CID 112822149

IUPACN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccccc2S(=O)(=O)C(C)C)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)18-7-5-4-6-15(18)20(29)26-19-10-13(3)27-28(19)17-11-14(21(23,24)25)8-9-16(17)22/h4-12H,1-3H3,(H,26,29)
InChIKeyPNHAZCTYZMBBJK-UHFFFAOYSA-N
MW485.92 g/mol
LogP5.29
Rot. Bonds5

About N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide (PubChem CID 112822149) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide
PubChem CID112822149
Molecular FormulaC21H19ClF3N3O3S
Molecular Weight485.92 g/mol
Exact Mass485.08
IUPAC NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccccc2S(=O)(=O)C(C)C)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)18-7-5-4-6-15(18)20(29)26-19-10-13(3)27-28(19)17-11-14(21(23,24)25)8-9-16(17)22/h4-12H,1-3H3,(H,26,29)
InChIKeyPNHAZCTYZMBBJK-UHFFFAOYSA-N
XLogP5.29
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 55871616
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(dimethylsulfamoyl)benzamide
CID 2330110
N-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 78837959
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-cyano-6-methylpyridine-2-carboxamide
CID 55608304
3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 55520113
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2328097
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-propan-2-ylsulfonylbenzamide
CID 39899496
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55519908
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 167868868
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 55668477
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 55378047
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 112814363

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide (CID 112822149) is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide is Cc1cc(NC(=O)c2ccccc2S(=O)(=O)C(C)C)n(-c2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide?
The InChIKey is PNHAZCTYZMBBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-12(2)32(30,31)18-7-5-4-6-15(18)20(29)26-19-10-13(3)27-28(19)17-11-14(21(23,24)25)8-9-16(17)22/h4-12H,1-3H3,(H,26,29).
What are the key properties of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide?
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide has a molecular weight of 485.92 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 112822149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).