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'}

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Related Compounds

[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471355
1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451296
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119418755
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 120573386
1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide
CID 120650047
1-(2,6-dichloro-4-nitrophenyl)-N-[2-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 120826708
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
[1-(4-fluorophenyl)pyrazol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400312
[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996077
1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 119431265

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).