2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one

C15H15N5O3 — CID 35418570

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one
SMILESCc1nn(Cc2nc3ccccc3c(=O)n2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O3/c1-9-14(20(22)23)10(2)19(17-9)8-13-16-12-7-5-4-6-11(12)15(21)18(13)3/h4-7H,8H2,1-3H3
InChIKeyQDYLFCSDSXOPMY-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.70
Rot. Bonds3

About 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one (PubChem CID 35418570) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one
PubChem CID35418570
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one
SMILESCc1nn(Cc2nc3ccccc3c(=O)n2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O3/c1-9-14(20(22)23)10(2)19(17-9)8-13-16-12-7-5-4-6-11(12)15(21)18(13)3/h4-7H,8H2,1-3H3
InChIKeyQDYLFCSDSXOPMY-UHFFFAOYSA-N
XLogP1.70
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.70
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 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-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

Related Compounds

CID 757866
CID 757866
CID 135626430
CID 135626430
CID 918920
CID 918920
CID 1757944
CID 1757944
CID 8487405
CID 8487405
CID 5237348
CID 5237348
CID 135832642
CID 135832642
CID 135626432
CID 135626432
CID 20888570
CID 20888570
CID 39895186
CID 39895186
CID 92567015
CID 92567015
CID 136218331
CID 136218331

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one (CID 35418570) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one is Cc1nn(Cc2nc3ccccc3c(=O)n2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one?
The InChIKey is QDYLFCSDSXOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-9-14(20(22)23)10(2)19(17-9)8-13-16-12-7-5-4-6-11(12)15(21)18(13)3/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one has a molecular weight of 313.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 35418570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).