(5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C15H17N5O3 — CID 24793703

IUPAC(5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1
InChIInChI=1S/C15H17N5O3/c1-11-10-14(17-16-11)15(21)19-8-6-18(7-9-19)12-2-4-13(5-3-12)20(22)23/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyVIPNUKLTFNHAAU-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.59
Rot. Bonds3

About (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 24793703) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID24793703
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1
InChIInChI=1S/C15H17N5O3/c1-11-10-14(17-16-11)15(21)19-8-6-18(7-9-19)12-2-4-13(5-3-12)20(22)23/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyVIPNUKLTFNHAAU-UHFFFAOYSA-N
XLogP1.59
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 24793703) is (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1.
What is the InChIKey of (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is VIPNUKLTFNHAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-11-10-14(17-16-11)15(21)19-8-6-18(7-9-19)12-2-4-13(5-3-12)20(22)23/h2-5,10H,6-9H2,1H3,(H,16,17).
What are the key properties of (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 315.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24793703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).