(2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate

C22H18FN5O6 — CID 177370614

IUPAC(2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate
SMILESCc1cc(C)n(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2OCC(=O)OCc2ccccc2F)n1
InChIInChI=1S/C22H18FN5O6/c1-13-9-14(2)26(25-13)22-24-19-8-7-16(28(31)32)10-17(19)21(30)27(22)34-12-20(29)33-11-15-5-3-4-6-18(15)23/h3-10H,11-12H2,1-2H3
InChIKeyJIVOXNMUIQKOEB-UHFFFAOYSA-N
MW467.41 g/mol
LogP2.42
Rot. Bonds7

About (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate

(2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate (PubChem CID 177370614) has the molecular formula C22H18FN5O6 and a molecular weight of 467.41 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate
PubChem CID177370614
Molecular FormulaC22H18FN5O6
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC Name(2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate
SMILESCc1cc(C)n(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2OCC(=O)OCc2ccccc2F)n1
InChIInChI=1S/C22H18FN5O6/c1-13-9-14(2)26(25-13)22-24-19-8-7-16(28(31)32)10-17(19)21(30)27(22)34-12-20(29)33-11-15-5-3-4-6-18(15)23/h3-10H,11-12H2,1-2H3
InChIKeyJIVOXNMUIQKOEB-UHFFFAOYSA-N
XLogP2.42
TPSA131.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate?
The IUPAC name of (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate (CID 177370614) is (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate?
The canonical SMILES for (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate is Cc1cc(C)n(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2OCC(=O)OCc2ccccc2F)n1.
What is the InChIKey of (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate?
The InChIKey is JIVOXNMUIQKOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O6/c1-13-9-14(2)26(25-13)22-24-19-8-7-16(28(31)32)10-17(19)21(30)27(22)34-12-20(29)33-11-15-5-3-4-6-18(15)23/h3-10H,11-12H2,1-2H3.
What are the key properties of (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate?
(2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate has a molecular weight of 467.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-[2-(3,5-dimethylpyrazol-1-yl)-6-nitro-4-oxoquinazolin-3-yl]oxyacetate is sourced from PubChem (CID 177370614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).