1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone

C15H15Cl2N5O3 — CID 119415865

IUPAC1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1)N1CCCNCC1
InChIInChI=1S/C15H15Cl2N5O3/c16-11-8-10(22(24)25)9-12(17)14(11)21-6-2-13(19-21)15(23)20-5-1-3-18-4-7-20/h2,6,8-9,18H,1,3-5,7H2
InChIKeyBRVIUIXJLZUCIY-UHFFFAOYSA-N
MW384.22 g/mol
LogP2.52
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone

1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone (PubChem CID 119415865) has the molecular formula C15H15Cl2N5O3 and a molecular weight of 384.22 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
PubChem CID119415865
Molecular FormulaC15H15Cl2N5O3
Molecular Weight384.22 g/mol
Exact Mass383.06
IUPAC Name1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1)N1CCCNCC1
InChIInChI=1S/C15H15Cl2N5O3/c16-11-8-10(22(24)25)9-12(17)14(11)21-6-2-13(19-21)15(23)20-5-1-3-18-4-7-20/h2,6,8-9,18H,1,3-5,7H2
InChIKeyBRVIUIXJLZUCIY-UHFFFAOYSA-N
XLogP2.52
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone 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-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone (CID 119415865) is 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone?
The InChIKey is BRVIUIXJLZUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O3/c16-11-8-10(22(24)25)9-12(17)14(11)21-6-2-13(19-21)15(23)20-5-1-3-18-4-7-20/h2,6,8-9,18H,1,3-5,7H2.
What are the key properties of 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone?
1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone has a molecular weight of 384.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 119415865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).