1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

C20H26F3N5O2 — CID 130284956

IUPAC1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H](N(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H26F3N5O2/c1-12-10-14(27(2)3)6-9-17(12)28-11-16(18(24)29)19(26-28)25-13-4-7-15(8-5-13)30-20(21,22)23/h4-5,7-8,11-12,14,17H,6,9-10H2,1-3H3,(H2,24,29)(H,25,26)/t12-,14+,17-/m0/s1
InChIKeyZRBLBRAAYRFSMN-QEORTHHSSA-N
MW425.46 g/mol
LogP3.92
Rot. Bonds6

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

1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 130284956) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID130284956
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H](N(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H26F3N5O2/c1-12-10-14(27(2)3)6-9-17(12)28-11-16(18(24)29)19(26-28)25-13-4-7-15(8-5-13)30-20(21,22)23/h4-5,7-8,11-12,14,17H,6,9-10H2,1-3H3,(H2,24,29)(H,25,26)/t12-,14+,17-/m0/s1
InChIKeyZRBLBRAAYRFSMN-QEORTHHSSA-N
XLogP3.92
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

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
6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
[5-Amino-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-piperidin-4-ylmethanone
CID 92570374
N-(4-methoxyphenyl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 136087047
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
1-[4-(Cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331619

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 130284956) is 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is C[C@H]1C[C@H](N(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is ZRBLBRAAYRFSMN-QEORTHHSSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-12-10-14(27(2)3)6-9-17(12)28-11-16(18(24)29)19(26-28)25-13-4-7-15(8-5-13)30-20(21,22)23/h4-5,7-8,11-12,14,17H,6,9-10H2,1-3H3,(H2,24,29)(H,25,26)/t12-,14+,17-/m0/s1.
What are the key properties of 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-4-(dimethylamino)-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130284956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).