3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one

C17H11N3O4 — CID 14873170

IUPAC3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1c(=O)oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H11N3O4/c1-10-15-16(19(18-10)11-5-3-2-4-6-11)13-9-12(20(22)23)7-8-14(13)24-17(15)21/h2-9H,1H3
InChIKeyZPWWLPUPOAKDSB-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.35
Rot. Bonds2

About 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one

3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one (PubChem CID 14873170) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one
PubChem CID14873170
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one
SMILESCc1nn(-c2ccccc2)c2c1c(=O)oc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H11N3O4/c1-10-15-16(19(18-10)11-5-3-2-4-6-11)13-9-12(20(22)23)7-8-14(13)24-17(15)21/h2-9H,1H3
InChIKeyZPWWLPUPOAKDSB-UHFFFAOYSA-N
XLogP3.35
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-phenyl-1H,4H-chromeno[4,3-c]pyrazol-4-one
CID 2793709
8-Bromo-3-methyl-1-phenylchromeno[3,4-d]pyrazol-4-one
CID 14873166
3-methyl-2-phenylchromeno[4,3-c]pyrazol-4(2H)-one
CID 15569045
ST51001558
CID 342056
4-nitrophenyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 1284989
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570
7-Methoxy-3-methyl-1-(3-nitro-phenyl)-1H-chromeno[2,3-c]pyrazol-4-one
CID 10360576
3-methyl-1-(p-tolyl)chromeno[4,3-c]pyrazol-4(1H)-one
CID 13949092
3-methyl-1-(m-tolyl)chromeno[4,3-c]pyrazol-4(1H)-one
CID 13949093
1-(4-Chlorophenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 13949095
1-(3-Chlorophenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 13949096
1-(3-Bromophenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 13949098

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one (CID 14873170) is 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one is Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is ZPWWLPUPOAKDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c1-10-15-16(19(18-10)11-5-3-2-4-6-11)13-9-12(20(22)23)7-8-14(13)24-17(15)21/h2-9H,1H3.
What are the key properties of 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one?
3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 321.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-1-phenylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 14873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).