4-(3-methylpyrazol-1-yl)-6-nitroquinazoline

C12H9N5O2 — CID 64588699

IUPAC4-(3-methylpyrazol-1-yl)-6-nitroquinazoline
SMILESCc1ccn(-c2ncnc3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C12H9N5O2/c1-8-4-5-16(15-8)12-10-6-9(17(18)19)2-3-11(10)13-7-14-12/h2-7H,1H3
InChIKeyVGBNTBOMQGGXGL-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.03
Rot. Bonds2

About 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline

4-(3-methylpyrazol-1-yl)-6-nitroquinazoline (PubChem CID 64588699) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline.

Molecular Properties

Compound Name4-(3-methylpyrazol-1-yl)-6-nitroquinazoline
PubChem CID64588699
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name4-(3-methylpyrazol-1-yl)-6-nitroquinazoline
SMILESCc1ccn(-c2ncnc3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C12H9N5O2/c1-8-4-5-16(15-8)12-10-6-9(17(18)19)2-3-11(10)13-7-14-12/h2-7H,1H3
InChIKeyVGBNTBOMQGGXGL-UHFFFAOYSA-N
XLogP2.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole
CID 20634278
1-(6-nitroquinazolin-4-yl)piperidin-4-amine
CID 64589076
1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde
CID 64588886
4-(3-methylpyrazol-1-yl)quinazolin-7-amine
CID 65336078
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
CID 79781354
[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine
CID 64588479
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
1-methyl-3-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 103080568
2-(6-nitroquinazolin-4-yl)acetonitrile
CID 64590288
2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
CID 64585488
7-nitro-1,2,4-benzotriazine
CID 56997550

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline?
The IUPAC name of 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline (CID 64588699) is 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline.
What is the SMILES notation for 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline?
The canonical SMILES for 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline is Cc1ccn(-c2ncnc3ccc([N+](=O)[O-])cc23)n1.
What is the InChIKey of 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline?
The InChIKey is VGBNTBOMQGGXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c1-8-4-5-16(15-8)12-10-6-9(17(18)19)2-3-11(10)13-7-14-12/h2-7H,1H3.
What are the key properties of 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline?
4-(3-methylpyrazol-1-yl)-6-nitroquinazoline has a molecular weight of 255.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpyrazol-1-yl)-6-nitroquinazoline is sourced from PubChem (CID 64588699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).