1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one

C14H10N4O6 — CID 15578882

IUPAC1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1nn(C)c2oc(=O)c([N+](=O)[O-])c(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C14H10N4O6/c1-7-10-11(8-3-5-9(6-4-8)17(20)21)12(18(22)23)14(19)24-13(10)16(2)15-7/h3-6H,1-2H3
InChIKeyGXNPPHWIBYNGCD-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.32
Rot. Bonds3

About 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one

1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one (PubChem CID 15578882) has the molecular formula C14H10N4O6 and a molecular weight of 330.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one
PubChem CID15578882
Molecular FormulaC14H10N4O6
Molecular Weight330.26 g/mol
Exact Mass330.06
IUPAC Name1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1nn(C)c2oc(=O)c([N+](=O)[O-])c(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C14H10N4O6/c1-7-10-11(8-3-5-9(6-4-8)17(20)21)12(18(22)23)14(19)24-13(10)16(2)15-7/h3-6H,1-2H3
InChIKeyGXNPPHWIBYNGCD-UHFFFAOYSA-N
XLogP2.32
TPSA134.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870
5-hydroxy-2-methyl-4-nitro-6-(4-nitrophenyl)pyridazin-3-one
CID 110273027
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
2-methyl-4-(4-nitrophenyl)phthalazin-1-one
CID 19957132
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
CID 13144101
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
CID 102139568
3-methyl-4-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10489682
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
CID 56850309

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one (CID 15578882) is 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one is Cc1nn(C)c2oc(=O)c([N+](=O)[O-])c(-c3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one?
The InChIKey is GXNPPHWIBYNGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O6/c1-7-10-11(8-3-5-9(6-4-8)17(20)21)12(18(22)23)14(19)24-13(10)16(2)15-7/h3-6H,1-2H3.
What are the key properties of 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one?
1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one has a molecular weight of 330.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 15578882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).