3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C20H18ClF2N3 — CID 24873138

IUPAC3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESFc1cccc(F)c1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C20H18ClF2N3/c21-14-6-4-13(5-7-14)20-15-8-10-24-11-9-19(15)25-26(20)12-16-17(22)2-1-3-18(16)23/h1-7,24H,8-12H2
InChIKeyCNKZQPWWOUYMRS-UHFFFAOYSA-N
MW373.83 g/mol
LogP4.22
Rot. Bonds3

About 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 24873138) has the molecular formula C20H18ClF2N3 and a molecular weight of 373.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID24873138
Molecular FormulaC20H18ClF2N3
Molecular Weight373.83 g/mol
Exact Mass373.12
IUPAC Name3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESFc1cccc(F)c1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C20H18ClF2N3/c21-14-6-4-13(5-7-14)20-15-8-10-24-11-9-19(15)25-26(20)12-16-17(22)2-1-3-18(16)23/h1-7,24H,8-12H2
InChIKeyCNKZQPWWOUYMRS-UHFFFAOYSA-N
XLogP4.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 24873138) is 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is Fc1cccc(F)c1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is CNKZQPWWOUYMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3/c21-14-6-4-13(5-7-14)20-15-8-10-24-11-9-19(15)25-26(20)12-16-17(22)2-1-3-18(16)23/h1-7,24H,8-12H2.
What are the key properties of 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 373.83 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 24873138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).