3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one

C15H15N5O3S — CID 71983676

IUPAC3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1ccc2nc(SCCn3cc([N+](=O)[O-])cn3)n(C)c(=O)c2c1
InChIInChI=1S/C15H15N5O3S/c1-10-3-4-13-12(7-10)14(21)18(2)15(17-13)24-6-5-19-9-11(8-16-19)20(22)23/h3-4,7-9H,5-6H2,1-2H3
InChIKeyZEHAZWJVNYMKBM-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.14
Rot. Bonds5

About 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one

3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 71983676) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID71983676
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1ccc2nc(SCCn3cc([N+](=O)[O-])cn3)n(C)c(=O)c2c1
InChIInChI=1S/C15H15N5O3S/c1-10-3-4-13-12(7-10)14(21)18(2)15(17-13)24-6-5-19-9-11(8-16-19)20(22)23/h3-4,7-9H,5-6H2,1-2H3
InChIKeyZEHAZWJVNYMKBM-UHFFFAOYSA-N
XLogP2.14
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.14
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

2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
CID 111127184
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 47044774
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 55752674
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one
CID 55753394
1-butyl-4-nitropyrazole
CID 50999673
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
CID 86997511
2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55753334
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one (CID 71983676) is 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one is Cc1ccc2nc(SCCn3cc([N+](=O)[O-])cn3)n(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is ZEHAZWJVNYMKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-10-3-4-13-12(7-10)14(21)18(2)15(17-13)24-6-5-19-9-11(8-16-19)20(22)23/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one?
3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 345.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 71983676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).