N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine

C12H10N6O2 — CID 79781354

IUPACN-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
SMILESCn1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C12H10N6O2/c1-17-5-4-11(16-17)15-12-9-6-8(18(19)20)2-3-10(9)13-7-14-12/h2-7H,1H3,(H,13,14,15,16)
InChIKeyMCYQWMRODWWAGV-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.02
Rot. Bonds3

About N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine

N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine (PubChem CID 79781354) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
PubChem CID79781354
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC NameN-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
SMILESCn1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C12H10N6O2/c1-17-5-4-11(16-17)15-12-9-6-8(18(19)20)2-3-10(9)13-7-14-12/h2-7H,1H3,(H,13,14,15,16)
InChIKeyMCYQWMRODWWAGV-UHFFFAOYSA-N
XLogP2.02
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine?
The IUPAC name of N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine (CID 79781354) is N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine is Cn1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine?
The InChIKey is MCYQWMRODWWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c1-17-5-4-11(16-17)15-12-9-6-8(18(19)20)2-3-10(9)13-7-14-12/h2-7H,1H3,(H,13,14,15,16).
What are the key properties of N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine?
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine has a molecular weight of 270.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 79781354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).