(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone

C20H26N6O3 — CID 46280255

IUPAC(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
SMILESCN1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)CC1
InChIInChI=1S/C20H26N6O3/c1-23-10-12-24(13-11-23)20(27)18-14-22-25(19(18)15-6-8-21-9-7-15)16-2-4-17(5-3-16)26(28)29/h2-5,14-15,21H,6-13H2,1H3
InChIKeyHDXCTUPHJKHDRV-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.64
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone

(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone (PubChem CID 46280255) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
PubChem CID46280255
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
SMILESCN1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)CC1
InChIInChI=1S/C20H26N6O3/c1-23-10-12-24(13-11-23)20(27)18-14-22-25(19(18)15-6-8-21-9-7-15)16-2-4-17(5-3-16)26(28)29/h2-5,14-15,21H,6-13H2,1H3
InChIKeyHDXCTUPHJKHDRV-UHFFFAOYSA-N
XLogP1.64
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
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

[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
CID 146053307
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053303
tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281284
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20953845
N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053274
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone;hydrochloride
CID 146059766
N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053286
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280275
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-chlorophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 20918581
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 20924227
[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402776

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone (CID 46280255) is (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone is CN1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone?
The InChIKey is HDXCTUPHJKHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-23-10-12-24(13-11-23)20(27)18-14-22-25(19(18)15-6-8-21-9-7-15)16-2-4-17(5-3-16)26(28)29/h2-5,14-15,21H,6-13H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone?
(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone has a molecular weight of 398.47 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 46280255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).