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

C20H19ClN4O2 — CID 59752648

IUPAC3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESO=[N+]([O-])c1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C20H19ClN4O2/c21-16-6-4-15(5-7-16)20-18-8-10-22-11-9-19(18)24(23-20)13-14-2-1-3-17(12-14)25(26)27/h1-7,12,22H,8-11,13H2
InChIKeyCESKRULBEWOHFI-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.85
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 59752648) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID59752648
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESO=[N+]([O-])c1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C20H19ClN4O2/c21-16-6-4-15(5-7-16)20-18-8-10-22-11-9-19(18)24(23-20)13-14-2-1-3-17(12-14)25(26)27/h1-7,12,22H,8-11,13H2
InChIKeyCESKRULBEWOHFI-UHFFFAOYSA-N
XLogP3.85
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 59752648) is 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is O=[N+]([O-])c1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is CESKRULBEWOHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-16-6-4-15(5-7-16)20-18-8-10-22-11-9-19(18)24(23-20)13-14-2-1-3-17(12-14)25(26)27/h1-7,12,22H,8-11,13H2.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 382.85 g/mol, XLogP of 3.85, 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-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 59752648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).