N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C20H27F3N4O3S — CID 57392729

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1
InChIInChI=1S/C20H27F3N4O3S/c1-12-7-9-15(10-8-12)31(29,30)26-17-16(18(28)24-14(3)19(4,5)6)13(2)25-27(17)11-20(21,22)23/h7-10,14,26H,11H2,1-6H3,(H,24,28)/t14-/m0/s1
InChIKeyQSWGEOMEAZNPPB-AWEZNQCLSA-N
MW460.52 g/mol
LogP4.03
Rot. Bonds6

About N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 57392729) has the molecular formula C20H27F3N4O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID57392729
Molecular FormulaC20H27F3N4O3S
Molecular Weight460.52 g/mol
Exact Mass460.18
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1
InChIInChI=1S/C20H27F3N4O3S/c1-12-7-9-15(10-8-12)31(29,30)26-17-16(18(28)24-14(3)19(4,5)6)13(2)25-27(17)11-20(21,22)23/h7-10,14,26H,11H2,1-6H3,(H,24,28)/t14-/m0/s1
InChIKeyQSWGEOMEAZNPPB-AWEZNQCLSA-N
XLogP4.03
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 57392729) is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is QSWGEOMEAZNPPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27F3N4O3S/c1-12-7-9-15(10-8-12)31(29,30)26-17-16(18(28)24-14(3)19(4,5)6)13(2)25-27(17)11-20(21,22)23/h7-10,14,26H,11H2,1-6H3,(H,24,28)/t14-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 57392729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).