3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

C21H21ClFN3O — CID 59752676

IUPAC3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCOc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1F
InChIInChI=1S/C21H21ClFN3O/c1-27-20-7-2-14(12-18(20)23)13-26-19-9-11-24-10-8-17(19)21(25-26)15-3-5-16(22)6-4-15/h2-7,12,24H,8-11,13H2,1H3
InChIKeyCIIRPRURJVUQJE-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.09
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 59752676) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID59752676
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCOc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1F
InChIInChI=1S/C21H21ClFN3O/c1-27-20-7-2-14(12-18(20)23)13-26-19-9-11-24-10-8-17(19)21(25-26)15-3-5-16(22)6-4-15/h2-7,12,24H,8-11,13H2,1H3
InChIKeyCIIRPRURJVUQJE-UHFFFAOYSA-N
XLogP4.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]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 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 59752676) is 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is COc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1F.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is CIIRPRURJVUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-27-20-7-2-14(12-18(20)23)13-26-19-9-11-24-10-8-17(19)21(25-26)15-3-5-16(22)6-4-15/h2-7,12,24H,8-11,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 385.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 59752676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).