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

C22H21ClF3N3O — CID 3925290

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1ccccc1Cc1nn(-c2ccc(Cl)cc2C(F)(F)F)c2c1CCCCN2
InChIInChI=1S/C22H21ClF3N3O/c1-30-20-8-3-2-6-14(20)12-18-16-7-4-5-11-27-21(16)29(28-18)19-10-9-15(23)13-17(19)22(24,25)26/h2-3,6,8-10,13,27H,4-5,7,11-12H2,1H3
InChIKeyJJUAAOKPBQXEDD-UHFFFAOYSA-N
MW435.88 g/mol
LogP5.89
Rot. Bonds4

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3925290) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3925290
Molecular FormulaC22H21ClF3N3O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1ccccc1Cc1nn(-c2ccc(Cl)cc2C(F)(F)F)c2c1CCCCN2
InChIInChI=1S/C22H21ClF3N3O/c1-30-20-8-3-2-6-14(20)12-18-16-7-4-5-11-27-21(16)29(28-18)19-10-9-15(23)13-17(19)22(24,25)26/h2-3,6,8-10,13,27H,4-5,7,11-12H2,1H3
InChIKeyJJUAAOKPBQXEDD-UHFFFAOYSA-N
XLogP5.89
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3925290) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is COc1ccccc1Cc1nn(-c2ccc(Cl)cc2C(F)(F)F)c2c1CCCCN2.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is JJUAAOKPBQXEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O/c1-30-20-8-3-2-6-14(20)12-18-16-7-4-5-11-27-21(16)29(28-18)19-10-9-15(23)13-17(19)22(24,25)26/h2-3,6,8-10,13,27H,4-5,7,11-12H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 435.88 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3925290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).