3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

C23H26N6O3 — CID 53357471

IUPAC3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C23H26N6O3/c30-23(22-17-21(25-26-22)18-6-4-9-20(16-18)29(31)32)24-10-5-11-27-12-14-28(15-13-27)19-7-2-1-3-8-19/h1-4,6-9,16-17H,5,10-15H2,(H,24,30)(H,25,26)
InChIKeyRURCUOPDBVGUHS-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.93
Rot. Bonds8

About 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (PubChem CID 53357471) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
PubChem CID53357471
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C23H26N6O3/c30-23(22-17-21(25-26-22)18-6-4-9-20(16-18)29(31)32)24-10-5-11-27-12-14-28(15-13-27)19-7-2-1-3-8-19/h1-4,6-9,16-17H,5,10-15H2,(H,24,30)(H,25,26)
InChIKeyRURCUOPDBVGUHS-UHFFFAOYSA-N
XLogP2.93
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide (CID 53357471) is 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The InChIKey is RURCUOPDBVGUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-23(22-17-21(25-26-22)18-6-4-9-20(16-18)29(31)32)24-10-5-11-27-12-14-28(15-13-27)19-7-2-1-3-8-19/h1-4,6-9,16-17H,5,10-15H2,(H,24,30)(H,25,26).
What are the key properties of 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide?
3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 53357471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).