5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile

C12H12N6O2 — CID 80510236

IUPAC5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile
SMILESCCc1nnc(-n2cc([N+](=O)[O-])cn2)c(C#N)c1CC
InChIInChI=1S/C12H12N6O2/c1-3-9-10(5-13)12(16-15-11(9)4-2)17-7-8(6-14-17)18(19)20/h6-7H,3-4H2,1-2H3
InChIKeyDPPKVVMXCUFBJX-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.57
Rot. Bonds4

About 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile

5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile (PubChem CID 80510236) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile
PubChem CID80510236
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile
SMILESCCc1nnc(-n2cc([N+](=O)[O-])cn2)c(C#N)c1CC
InChIInChI=1S/C12H12N6O2/c1-3-9-10(5-13)12(16-15-11(9)4-2)17-7-8(6-14-17)18(19)20/h6-7H,3-4H2,1-2H3
InChIKeyDPPKVVMXCUFBJX-UHFFFAOYSA-N
XLogP1.57
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.57
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 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile (CID 80510236) is 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile is CCc1nnc(-n2cc([N+](=O)[O-])cn2)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile?
The InChIKey is DPPKVVMXCUFBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-3-9-10(5-13)12(16-15-11(9)4-2)17-7-8(6-14-17)18(19)20/h6-7H,3-4H2,1-2H3.
What are the key properties of 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile?
5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(4-nitropyrazol-1-yl)pyridazine-4-carbonitrile is sourced from PubChem (CID 80510236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).