N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

C23H34ClN7O3 — CID 146053303

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCN1CCN(CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)CC1.Cl
InChIInChI=1S/C23H33N7O3.ClH/c1-27-13-15-28(16-14-27)12-2-9-25-23(31)21-17-26-29(22(21)18-7-10-24-11-8-18)19-3-5-20(6-4-19)30(32)33;/h3-6,17-18,24H,2,7-16H2,1H3,(H,25,31);1H
InChIKeyLHGSGOZLMGCLAT-UHFFFAOYSA-N
MW492.02 g/mol
LogP2.04
Rot. Bonds8

About N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146053303) has the molecular formula C23H34ClN7O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID146053303
Molecular FormulaC23H34ClN7O3
Molecular Weight492.02 g/mol
Exact Mass491.24
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCN1CCN(CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)CC1.Cl
InChIInChI=1S/C23H33N7O3.ClH/c1-27-13-15-28(16-14-27)12-2-9-25-23(31)21-17-26-29(22(21)18-7-10-24-11-8-18)19-3-5-20(6-4-19)30(32)33;/h3-6,17-18,24H,2,7-16H2,1H3,(H,25,31);1H
InChIKeyLHGSGOZLMGCLAT-UHFFFAOYSA-N
XLogP2.04
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053286
(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 46280255
N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053274
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280284
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924239
1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053080
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281471
1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20918588
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
CID 146053307
5-ethyl-1-(4-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
CID 134034900
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280275
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 146053303) is N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is CN1CCN(CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)CC1.Cl.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is LHGSGOZLMGCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3.ClH/c1-27-13-15-28(16-14-27)12-2-9-25-23(31)21-17-26-29(22(21)18-7-10-24-11-8-18)19-3-5-20(6-4-19)30(32)33;/h3-6,17-18,24H,2,7-16H2,1H3,(H,25,31);1H.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 492.02 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).