3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one

C14H13N5O4 — CID 756764

IUPAC3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one
SMILESCc1nn(C)c(C(=O)N2Cc3ccccc3C(=O)N2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O4/c1-8-11(19(22)23)12(17(2)15-8)14(21)18-7-9-5-3-4-6-10(9)13(20)16-18/h3-6H,7H2,1-2H3,(H,16,20)
InChIKeyIVROFGDJYJAREH-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.94
Rot. Bonds2

About 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one

3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one (PubChem CID 756764) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one
PubChem CID756764
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one
SMILESCc1nn(C)c(C(=O)N2Cc3ccccc3C(=O)N2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O4/c1-8-11(19(22)23)12(17(2)15-8)14(21)18-7-9-5-3-4-6-10(9)13(20)16-18/h3-6H,7H2,1-2H3,(H,16,20)
InChIKeyIVROFGDJYJAREH-UHFFFAOYSA-N
XLogP0.94
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.94
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 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one?
The IUPAC name of 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one (CID 756764) is 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one.
What is the SMILES notation for 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one?
The canonical SMILES for 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one is Cc1nn(C)c(C(=O)N2Cc3ccccc3C(=O)N2)c1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one?
The InChIKey is IVROFGDJYJAREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-8-11(19(22)23)12(17(2)15-8)14(21)18-7-9-5-3-4-6-10(9)13(20)16-18/h3-6H,7H2,1-2H3,(H,16,20).
What are the key properties of 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one?
3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one has a molecular weight of 315.29 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,4-dihydrophthalazin-1-one is sourced from PubChem (CID 756764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).