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

C18H18F3N5O3 — CID 89471215

IUPAC1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)29-13-4-1-11(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
InChIKeyIXPFJAVHVRCACL-GMXABZIVSA-N
MW409.37 g/mol
LogP2.85
Rot. Bonds5

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

1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 89471215) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID89471215
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)29-13-4-1-11(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
InChIKeyIXPFJAVHVRCACL-GMXABZIVSA-N
XLogP2.85
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
[5-Amino-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-piperidin-4-ylmethanone
CID 92570374
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470788
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 89470823
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 89470908
3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89470959
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470961
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471037
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-[(1S,2S,4R)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471229
1-[(1S,2S,4S)-2-cyano-4-hydroxy-4-methylcyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471231

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 89471215) is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is IXPFJAVHVRCACL-GMXABZIVSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)29-13-4-1-11(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-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).