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

C18H18F3N5O2 — CID 90367224

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-13-7-5-12(6-8-13)24-17-14(16(23)27)10-26(25-17)15-4-2-1-3-11(15)9-22/h5-8,10-11,15H,1-4H2,(H2,23,27)(H,24,25)/t11-,15+/m1/s1
InChIKeyJXDONNQAUAECAU-ABAIWWIYSA-N
MW393.37 g/mol
LogP3.88
Rot. Bonds5

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 90367224) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID90367224
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O2/c19-18(20,21)28-13-7-5-12(6-8-13)24-17-14(16(23)27)10-26(25-17)15-4-2-1-3-11(15)9-22/h5-8,10-11,15H,1-4H2,(H2,23,27)(H,24,25)/t11-,15+/m1/s1
InChIKeyJXDONNQAUAECAU-ABAIWWIYSA-N
XLogP3.88
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 135125189
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
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-(2-Cyanocyclopentyl)-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800561
1-[4-(Cyanomethyl)-1-[6-(difluoromethoxy)pyridin-3-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537940
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-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471215
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471431
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471512
1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471516

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 90367224) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is JXDONNQAUAECAU-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c19-18(20,21)28-13-7-5-12(6-8-13)24-17-14(16(23)27)10-26(25-17)15-4-2-1-3-11(15)9-22/h5-8,10-11,15H,1-4H2,(H2,23,27)(H,24,25)/t11-,15+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).