7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one

C12H9N5O3 — CID 146268491

IUPAC7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one
SMILESCn1cc(-c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H9N5O3/c1-16-5-7(4-15-16)8-2-10-9(3-11(8)17(19)20)12(18)14-6-13-10/h2-6H,1H3,(H,13,14,18)
InChIKeyNJBJCGGCDHNMLE-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.23
Rot. Bonds2

About 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one

7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one (PubChem CID 146268491) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one
PubChem CID146268491
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one
SMILESCn1cc(-c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H9N5O3/c1-16-5-7(4-15-16)8-2-10-9(3-11(8)17(19)20)12(18)14-6-13-10/h2-6H,1H3,(H,13,14,18)
InChIKeyNJBJCGGCDHNMLE-UHFFFAOYSA-N
XLogP1.23
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
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

6-hydroxy-7-nitro-3H-quinazolin-4-one
CID 135616189
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
CID 121280739
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one
CID 135562773
7-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 136764509
7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one
CID 136598688
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
CID 162426653
3-methyl-7-nitrocyclopenta[d]pyridazine
CID 71370752

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one (CID 146268491) is 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one is Cn1cc(-c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cn1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one?
The InChIKey is NJBJCGGCDHNMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-16-5-7(4-15-16)8-2-10-9(3-11(8)17(19)20)12(18)14-6-13-10/h2-6H,1H3,(H,13,14,18).
What are the key properties of 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one?
7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one has a molecular weight of 271.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 146268491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).