1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

C19H22F3N5O2 — CID 123272288

IUPAC1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC/N=C/C1CCCCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H22F3N5O2/c1-24-10-12-4-2-3-5-16(12)27-11-15(17(23)28)18(26-27)25-13-6-8-14(9-7-13)29-19(20,21)22/h6-12,16H,2-5H2,1H3,(H2,23,28)(H,25,26)/b24-10+
InChIKeyWNPSARIFPUBHMK-YSURURNPSA-N
MW409.41 g/mol
LogP4.06
Rot. Bonds6

About 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 123272288) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID123272288
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC/N=C/C1CCCCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H22F3N5O2/c1-24-10-12-4-2-3-5-16(12)27-11-15(17(23)28)18(26-27)25-13-6-8-14(9-7-13)29-19(20,21)22/h6-12,16H,2-5H2,1H3,(H2,23,28)(H,25,26)/b24-10+
InChIKeyWNPSARIFPUBHMK-YSURURNPSA-N
XLogP4.06
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N~2~-(1-Cyclopentyl-4-Oxo-4,7-Dihydro-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)-N-(4-Methoxyphenyl)-D-Alaninamide
CID 135566935
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869431
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-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560394
2-[(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(4-methoxyphenyl)acetamide
CID 136087044
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 123272288) is 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is C/N=C/C1CCCCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is WNPSARIFPUBHMK-YSURURNPSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-24-10-12-4-2-3-5-16(12)27-11-15(17(23)28)18(26-27)25-13-6-8-14(9-7-13)29-19(20,21)22/h6-12,16H,2-5H2,1H3,(H2,23,28)(H,25,26)/b24-10+.
What are the key properties of 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methyliminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 123272288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).