methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

C16H15N5O5 — CID 135814848

IUPACmethyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(Cn3nc(C)c([N+](=O)[O-])c3C)nc2c1
InChIInChI=1S/C16H15N5O5/c1-8-14(21(24)25)9(2)20(19-8)7-13-17-12-6-10(16(23)26-3)4-5-11(12)15(22)18-13/h4-6H,7H2,1-3H3,(H,17,18,22)
InChIKeyVXJJLFZZYXXSHL-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135814848) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135814848
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC Namemethyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(Cn3nc(C)c([N+](=O)[O-])c3C)nc2c1
InChIInChI=1S/C16H15N5O5/c1-8-14(21(24)25)9(2)20(19-8)7-13-17-12-6-10(16(23)26-3)4-5-11(12)15(22)18-13/h4-6H,7H2,1-3H3,(H,17,18,22)
InChIKeyVXJJLFZZYXXSHL-UHFFFAOYSA-N
XLogP1.48
TPSA133.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137298097
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135873485
methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200
methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135976918
methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135883944
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
methyl 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154769313
methyl 4-[[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate
CID 17083055
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135814848) is methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(Cn3nc(C)c([N+](=O)[O-])c3C)nc2c1.
What is the InChIKey of methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is VXJJLFZZYXXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-8-14(21(24)25)9(2)20(19-8)7-13-17-12-6-10(16(23)26-3)4-5-11(12)15(22)18-13/h4-6H,7H2,1-3H3,(H,17,18,22).
What are the key properties of methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135814848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).