1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C18H18F3N5O4S — CID 89471414

IUPAC1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O4S/c19-18(20,21)31(29,30)13-4-1-11(2-5-13)24-17-14(16(23)28)9-26(25-17)15-6-3-12(27)7-10(15)8-22/h1-2,4-5,9-10,12,15,27H,3,6-7H2,(H2,23,28)(H,24,25)/t10-,12+,15+/m1/s1
InChIKeyZWWFNRRXUMRAJW-GMXABZIVSA-N
MW457.43 g/mol
LogP2.24
Rot. Bonds5

About 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89471414) has the molecular formula C18H18F3N5O4S and a molecular weight of 457.43 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID89471414
Molecular FormulaC18H18F3N5O4S
Molecular Weight457.43 g/mol
Exact Mass457.10
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O4S/c19-18(20,21)31(29,30)13-4-1-11(2-5-13)24-17-14(16(23)28)9-26(25-17)15-6-3-12(27)7-10(15)8-22/h1-2,4-5,9-10,12,15,27H,3,6-7H2,(H2,23,28)(H,24,25)/t10-,12+,15+/m1/s1
InChIKeyZWWFNRRXUMRAJW-GMXABZIVSA-N
XLogP2.24
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367338
1-[(3S)-4-cyano-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90350625
1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90343522
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89464547
1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123678646

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89471414) is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is ZWWFNRRXUMRAJW-GMXABZIVSA-N. The full InChI is InChI=1S/C18H18F3N5O4S/c19-18(20,21)31(29,30)13-4-1-11(2-5-13)24-17-14(16(23)28)9-26(25-17)15-6-3-12(27)7-10(15)8-22/h1-2,4-5,9-10,12,15,27H,3,6-7H2,(H2,23,28)(H,24,25)/t10-,12+,15+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).