[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride

C25H29ClN6O3 — CID 146053307

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnn(-c2ccccc2)c1C1CCNCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H28N6O3.ClH/c32-25(29-16-14-28(15-17-29)20-6-8-22(9-7-20)31(33)34)23-18-27-30(21-4-2-1-3-5-21)24(23)19-10-12-26-13-11-19;/h1-9,18-19,26H,10-17H2;1H
InChIKeyPHBXDFNMZACWHC-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.63
Rot. Bonds5

About [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride

[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 146053307) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
PubChem CID146053307
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnn(-c2ccccc2)c1C1CCNCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H28N6O3.ClH/c32-25(29-16-14-28(15-17-29)20-6-8-22(9-7-20)31(33)34)23-18-27-30(21-4-2-1-3-5-21)24(23)19-10-12-26-13-11-19;/h1-9,18-19,26H,10-17H2;1H
InChIKeyPHBXDFNMZACWHC-UHFFFAOYSA-N
XLogP3.63
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 46280255
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone;hydrochloride
CID 146059766
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20953845
tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281284
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 20918581
tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350610
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 20924097
[1-(3-fluorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 20924189
(5-cyclopropyl-1-phenylpyrazol-4-yl)-piperidin-1-ylmethanone
CID 39992588
N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053274
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053303
1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053080

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride (CID 146053307) is [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride is Cl.O=C(c1cnn(-c2ccccc2)c1C1CCNCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is PHBXDFNMZACWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3.ClH/c32-25(29-16-14-28(15-17-29)20-6-8-22(9-7-20)31(33)34)23-18-27-30(21-4-2-1-3-5-21)24(23)19-10-12-26-13-11-19;/h1-9,18-19,26H,10-17H2;1H.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride?
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 497.00 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 146053307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).