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

C15H13N3O4 — CID 10424814

IUPAC3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-9-6-13(19)22-15-14(9)10(2)16-17(15)8-11-4-3-5-12(7-11)18(20)21/h3-7H,8H2,1-2H3
InChIKeyNRPRKXYQFDJPTK-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.56
Rot. Bonds3

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

3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one (PubChem CID 10424814) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
PubChem CID10424814
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-9-6-13(19)22-15-14(9)10(2)16-17(15)8-11-4-3-5-12(7-11)18(20)21/h3-7H,8H2,1-2H3
InChIKeyNRPRKXYQFDJPTK-UHFFFAOYSA-N
XLogP2.56
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
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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Related Compounds

1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
CID 134328785
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
CID 135858813
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
CID 3768160
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663565
7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906091

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one (CID 10424814) is 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one is Cc1cc(=O)oc2c1c(C)nn2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one?
The InChIKey is NRPRKXYQFDJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-9-6-13(19)22-15-14(9)10(2)16-17(15)8-11-4-3-5-12(7-11)18(20)21/h3-7H,8H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one?
3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one has a molecular weight of 299.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 10424814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).