7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one

C18H13N3O5 — CID 10360576

IUPAC7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one
SMILESCOc1ccc2c(=O)c3c(C)nn(-c4cccc([N+](=O)[O-])c4)c3oc2c1
InChIInChI=1S/C18H13N3O5/c1-10-16-17(22)14-7-6-13(25-2)9-15(14)26-18(16)20(19-10)11-4-3-5-12(8-11)21(23)24/h3-9H,1-2H3
InChIKeyXZWUGUNDLSTXRN-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.36
Rot. Bonds3

About 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one

7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one (PubChem CID 10360576) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one.

Molecular Properties

Compound Name7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one
PubChem CID10360576
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one
SMILESCOc1ccc2c(=O)c3c(C)nn(-c4cccc([N+](=O)[O-])c4)c3oc2c1
InChIInChI=1S/C18H13N3O5/c1-10-16-17(22)14-7-6-13(25-2)9-15(14)26-18(16)20(19-10)11-4-3-5-12(8-11)21(23)24/h3-9H,1-2H3
InChIKeyXZWUGUNDLSTXRN-UHFFFAOYSA-N
XLogP3.36
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.36
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'}

Analyze 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one?
The IUPAC name of 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one (CID 10360576) is 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one.
What is the SMILES notation for 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one?
The canonical SMILES for 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one is COc1ccc2c(=O)c3c(C)nn(-c4cccc([N+](=O)[O-])c4)c3oc2c1.
What is the InChIKey of 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one?
The InChIKey is XZWUGUNDLSTXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-10-16-17(22)14-7-6-13(25-2)9-15(14)26-18(16)20(19-10)11-4-3-5-12(8-11)21(23)24/h3-9H,1-2H3.
What are the key properties of 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one?
7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one has a molecular weight of 351.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-1-(3-nitrophenyl)chromeno[3,2-d]pyrazol-4-one is sourced from PubChem (CID 10360576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).