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

C15H16Cl3N5O3 — CID 119471355

IUPAC[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl
InChIInChI=1S/C15H15Cl2N5O3.ClH/c1-9-8-18-3-5-20(9)15(23)13-2-4-21(19-13)14-11(16)6-10(22(24)25)7-12(14)17;/h2,4,6-7,9,18H,3,5,8H2,1H3;1H
InChIKeyIOZPZPUEOJZMDW-UHFFFAOYSA-N
MW420.68 g/mol
LogP2.94
Rot. Bonds3

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

[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119471355) has the molecular formula C15H16Cl3N5O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119471355
Molecular FormulaC15H16Cl3N5O3
Molecular Weight420.68 g/mol
Exact Mass419.03
IUPAC Name[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl
InChIInChI=1S/C15H15Cl2N5O3.ClH/c1-9-8-18-3-5-20(9)15(23)13-2-4-21(19-13)14-11(16)6-10(22(24)25)7-12(14)17;/h2,4,6-7,9,18H,3,5,8H2,1H3;1H
InChIKeyIOZPZPUEOJZMDW-UHFFFAOYSA-N
XLogP2.94
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 52.94
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-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
CID 119415865
[1-(2-chlorophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472175
1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451296
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 120573386
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride
CID 119473578
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid
CID 106891819
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078
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-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119471355) is [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is CC1CNCCN1C(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl.
What is the InChIKey of [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is IOZPZPUEOJZMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O3.ClH/c1-9-8-18-3-5-20(9)15(23)13-2-4-21(19-13)14-11(16)6-10(22(24)25)7-12(14)17;/h2,4,6-7,9,18H,3,5,8H2,1H3;1H.
What are the key properties of [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 420.68 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119471355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).