(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone

C15H17N5O3 — CID 119578902

IUPAC(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCC1CN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CCN1
InChIInChI=1S/C15H17N5O3/c1-11-9-18(7-6-16-11)15(21)12-8-17-19(10-12)13-2-4-14(5-3-13)20(22)23/h2-5,8,10-11,16H,6-7,9H2,1H3
InChIKeyJZQXMKNNARIQKJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.21
Rot. Bonds3

About (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone

(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (PubChem CID 119578902) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
PubChem CID119578902
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCC1CN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CCN1
InChIInChI=1S/C15H17N5O3/c1-11-9-18(7-6-16-11)15(21)12-8-17-19(10-12)13-2-4-14(5-3-13)20(22)23/h2-5,8,10-11,16H,6-7,9H2,1H3
InChIKeyJZQXMKNNARIQKJ-UHFFFAOYSA-N
XLogP1.21
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(3R)-3-methylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 81426790
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
[1-(3-chlorophenyl)pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579544
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 55699983
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
N-(3-methylpiperidin-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 120556062

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The IUPAC name of (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (CID 119578902) is (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is CC1CN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CCN1.
What is the InChIKey of (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The InChIKey is JZQXMKNNARIQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-11-9-18(7-6-16-11)15(21)12-8-17-19(10-12)13-2-4-14(5-3-13)20(22)23/h2-5,8,10-11,16H,6-7,9H2,1H3.
What are the key properties of (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone has a molecular weight of 315.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 119578902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).