2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

C21H30F3N3O — CID 144973665

IUPAC2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCc2c(C(F)(F)F)nn(C3CCCCC3)c2C1
InChIInChI=1S/C21H30F3N3O/c22-21(23,24)20-17-11-12-26(19(28)13-15-7-3-1-4-8-15)14-18(17)27(25-20)16-9-5-2-6-10-16/h15-16H,1-14H2
InChIKeyWMRRMUISZLPBNO-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.26
Rot. Bonds3

About 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 144973665) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID144973665
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCc2c(C(F)(F)F)nn(C3CCCCC3)c2C1
InChIInChI=1S/C21H30F3N3O/c22-21(23,24)20-17-11-12-26(19(28)13-15-7-3-1-4-8-15)14-18(17)27(25-20)16-9-5-2-6-10-16/h15-16H,1-14H2
InChIKeyWMRRMUISZLPBNO-UHFFFAOYSA-N
XLogP5.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methyl-piperidin-1-yl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-ethanone
CID 649781
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 168300268
1-(3,5-Dimethylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 168300272
2-cyclopropyl-1-[3-[(dimethylamino)methyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 97516891
N-cyclohexyl-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 807836
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-(2-methylcyclohexyl)acetamide
CID 56824034
N-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]cyclohexanecarboxamide
CID 71808283
2-cyclopropyl-1-[3-[(dimethylamino)methyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742511
3-[5-(Cyclohexylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-C]pyridin-3-YL]-1-piperidino-1-propanone
CID 137962616
1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 89583810
4-[2-[1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 118561388
4-[2-[1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 118561418

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 144973665) is 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is O=C(CC1CCCCC1)N1CCc2c(C(F)(F)F)nn(C3CCCCC3)c2C1.
What is the InChIKey of 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is WMRRMUISZLPBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O/c22-21(23,24)20-17-11-12-26(19(28)13-15-7-3-1-4-8-15)14-18(17)27(25-20)16-9-5-2-6-10-16/h15-16H,1-14H2.
What are the key properties of 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 397.49 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 144973665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).