[4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

C15H17N5O5 — CID 844713

IUPAC[4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C15H17N5O5/c1-2-19-10-11(20(23)24)13(16-19)15(22)18-7-5-17(6-8-18)14(21)12-4-3-9-25-12/h3-4,9-10H,2,5-8H2,1H3
InChIKeyGKVCTIQAJOAMLQ-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.00
Rot. Bonds4

About [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 844713) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID844713
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name[4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C15H17N5O5/c1-2-19-10-11(20(23)24)13(16-19)15(22)18-7-5-17(6-8-18)14(21)12-4-3-9-25-12/h3-4,9-10H,2,5-8H2,1H3
InChIKeyGKVCTIQAJOAMLQ-UHFFFAOYSA-N
XLogP1.00
TPSA114.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.00
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 844713) is [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1.
What is the InChIKey of [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is GKVCTIQAJOAMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-2-19-10-11(20(23)24)13(16-19)15(22)18-7-5-17(6-8-18)14(21)12-4-3-9-25-12/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 347.33 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethyl-4-nitropyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 844713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).