ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine

C19H23F3N4O — CID 167493171

IUPACethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine
SMILESCC.CNC1=CCN=C(c2ccc(C(F)(F)F)cc2OC)c2cnn(C)c21
InChIInChI=1S/C17H17F3N4O.C2H6/c1-21-13-6-7-22-15(12-9-23-24(2)16(12)13)11-5-4-10(17(18,19)20)8-14(11)25-3;1-2/h4-6,8-9,21H,7H2,1-3H3;1-2H3
InChIKeyALOUZCKCBONUGU-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.88
Rot. Bonds3

About ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine

ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine (PubChem CID 167493171) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine.

Molecular Properties

Compound Nameethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine
PubChem CID167493171
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Nameethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine
SMILESCC.CNC1=CCN=C(c2ccc(C(F)(F)F)cc2OC)c2cnn(C)c21
InChIInChI=1S/C17H17F3N4O.C2H6/c1-21-13-6-7-22-15(12-9-23-24(2)16(12)13)11-5-4-10(17(18,19)20)8-14(11)25-3;1-2/h4-6,8-9,21H,7H2,1-3H3;1-2H3
InChIKeyALOUZCKCBONUGU-UHFFFAOYSA-N
XLogP3.88
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine
CID 167493028
3-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
CID 46317325
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
5-[2-methoxy-4-(trifluoromethyl)phenyl]-N-methylimidazo[1,2-d][1,2,4]triazin-8-amine
CID 177182499
4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole
CID 102137369
4-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 115112521
4-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-1-methylpyrazol-5-amine
CID 117421303
3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973438
4-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117441268
[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 168665249
1-[3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11654406
3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171973645

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine?
The IUPAC name of ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine (CID 167493171) is ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine.
What is the SMILES notation for ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine?
The canonical SMILES for ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine is CC.CNC1=CCN=C(c2ccc(C(F)(F)F)cc2OC)c2cnn(C)c21.
What is the InChIKey of ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine?
The InChIKey is ALOUZCKCBONUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O.C2H6/c1-21-13-6-7-22-15(12-9-23-24(2)16(12)13)11-5-4-10(17(18,19)20)8-14(11)25-3;1-2/h4-6,8-9,21H,7H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine?
ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine has a molecular weight of 380.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine is sourced from PubChem (CID 167493171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).