[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone

C25H22N6O3 — CID 26199829

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H22N6O3/c32-25(29-15-13-28(14-16-29)20-8-10-22(11-9-20)31(33)34)23-18-30(21-6-2-1-3-7-21)27-24(23)19-5-4-12-26-17-19/h1-12,17-18H,13-16H2
InChIKeyPARWRZNXZOCZPD-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.80
Rot. Bonds5

About [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone

[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (PubChem CID 26199829) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
PubChem CID26199829
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H22N6O3/c32-25(29-15-13-28(14-16-29)20-8-10-22(11-9-20)31(33)34)23-18-30(21-6-2-1-3-7-21)27-24(23)19-5-4-12-26-17-19/h1-12,17-18H,13-16H2
InChIKeyPARWRZNXZOCZPD-UHFFFAOYSA-N
XLogP3.80
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
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-(4-chlorophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 60557626
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9397141
(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287013
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
methyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 51153893
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-propylpiperidin-1-yl)methanone
CID 167974805
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 120819044
(2-methylmorpholin-4-yl)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 24575607
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622995
1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 883433
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (CID 26199829) is [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone is O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The InChIKey is PARWRZNXZOCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c32-25(29-15-13-28(14-16-29)20-8-10-22(11-9-20)31(33)34)23-18-30(21-6-2-1-3-7-21)27-24(23)19-5-4-12-26-17-19/h1-12,17-18H,13-16H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone has a molecular weight of 454.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 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-3-pyridin-3-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 26199829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).