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

C15H17N5O3 — CID 119472078

IUPAC(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCC1CNCCN1C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H17N5O3/c1-11-8-16-6-7-18(11)15(21)12-9-17-19(10-12)13-2-4-14(5-3-13)20(22)23/h2-5,9-11,16H,6-8H2,1H3
InChIKeyNYRPQMSFQKYDLE-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.21
Rot. Bonds3

About (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone

(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (PubChem CID 119472078) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
PubChem CID119472078
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCC1CNCCN1C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H17N5O3/c1-11-8-16-6-7-18(11)15(21)12-9-17-19(10-12)13-2-4-14(5-3-13)20(22)23/h2-5,9-11,16H,6-8H2,1H3
InChIKeyNYRPQMSFQKYDLE-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

(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119578902
[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone
CID 119470770
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
N-(3-methylpiperidin-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 120556062
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 102557731
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
(1-ethylpyrazol-4-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471291
(2-methylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 62673813
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828

Frequently Asked Questions

What is the IUPAC name of (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The IUPAC name of (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (CID 119472078) is (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is CC1CNCCN1C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The InChIKey is NYRPQMSFQKYDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-11-8-16-6-7-18(11)15(21)12-9-17-19(10-12)13-2-4-14(5-3-13)20(22)23/h2-5,9-11,16H,6-8H2,1H3.
What are the key properties of (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
(2-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 (2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 119472078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).