1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride

C16H21ClN6O3 — CID 119447389

IUPAC1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H20N6O3.ClH/c23-16(18-7-10-20-8-5-17-6-9-20)13-11-19-21(12-13)14-1-3-15(4-2-14)22(24)25;/h1-4,11-12,17H,5-10H2,(H,18,23);1H
InChIKeyGPEYQOFNQKOMAD-UHFFFAOYSA-N
MW380.84 g/mol
LogP0.84
Rot. Bonds6

About 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride

1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 119447389) has the molecular formula C16H21ClN6O3 and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID119447389
Molecular FormulaC16H21ClN6O3
Molecular Weight380.84 g/mol
Exact Mass380.14
IUPAC Name1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H20N6O3.ClH/c23-16(18-7-10-20-8-5-17-6-9-20)13-11-19-21(12-13)14-1-3-15(4-2-14)22(24)25;/h1-4,11-12,17H,5-10H2,(H,18,23);1H
InChIKeyGPEYQOFNQKOMAD-UHFFFAOYSA-N
XLogP0.84
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446899
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555
1-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]pyrazole-4-carboxamide
CID 47056562
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 39302351
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
CID 55803139
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445625
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride (CID 119447389) is 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride is Cl.O=C(NCCN1CCNCC1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is GPEYQOFNQKOMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3.ClH/c23-16(18-7-10-20-8-5-17-6-9-20)13-11-19-21(12-13)14-1-3-15(4-2-14)22(24)25;/h1-4,11-12,17H,5-10H2,(H,18,23);1H.
What are the key properties of 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride?
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 380.84 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119447389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).