(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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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).