3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C19H17F3N4 — CID 5000247

IUPAC3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccncc2)c2c1NCCCC2
InChIInChI=1S/C19H17F3N4/c20-19(21,22)15-6-1-2-7-16(15)26-18-14(5-3-4-10-24-18)17(25-26)13-8-11-23-12-9-13/h1-2,6-9,11-12,24H,3-5,10H2
InChIKeyDJVBLJARQMKNRP-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.70
Rot. Bonds2

About 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5000247) has the molecular formula C19H17F3N4 and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5000247
Molecular FormulaC19H17F3N4
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccncc2)c2c1NCCCC2
InChIInChI=1S/C19H17F3N4/c20-19(21,22)15-6-1-2-7-16(15)26-18-14(5-3-4-10-24-18)17(25-26)13-8-11-23-12-9-13/h1-2,6-9,11-12,24H,3-5,10H2
InChIKeyDJVBLJARQMKNRP-UHFFFAOYSA-N
XLogP4.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3358435
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
3-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3525417
N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
CID 4676140
3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4222308
1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4019850
1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3895890
3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4259239
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5042977
3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5179567
1-(2-propan-2-ylphenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040750
1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903551

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5000247) is 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccccc1-n1nc(-c2ccncc2)c2c1NCCCC2.
What is the InChIKey of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is DJVBLJARQMKNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4/c20-19(21,22)15-6-1-2-7-16(15)26-18-14(5-3-4-10-24-18)17(25-26)13-8-11-23-12-9-13/h1-2,6-9,11-12,24H,3-5,10H2.
What are the key properties of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 358.37 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5000247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).