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

C20H18ClFN4O — CID 89214087

IUPAC3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESO=Nc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1F
InChIInChI=1S/C20H18ClFN4O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-19(16)26(24-20)12-13-1-6-18(25-27)17(22)11-13/h1-6,11,23H,7-10,12H2
InChIKeyAZOHPAZKXHBMHD-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.48
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 89214087) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID89214087
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESO=Nc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1F
InChIInChI=1S/C20H18ClFN4O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-19(16)26(24-20)12-13-1-6-18(25-27)17(22)11-13/h1-6,11,23H,7-10,12H2
InChIKeyAZOHPAZKXHBMHD-UHFFFAOYSA-N
XLogP4.48
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 89214087) is 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)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-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is O=Nc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1F.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is AZOHPAZKXHBMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-19(16)26(24-20)12-13-1-6-18(25-27)17(22)11-13/h1-6,11,23H,7-10,12H2.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 384.84 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 89214087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).