8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C24H20N6O2 — CID 46887139

IUPAC8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(=O)c3ccccc3)ncc1CC2
InChIInChI=1S/C24H20N6O2/c1-30-21-17(20(29-30)23(25)32)12-11-15-13-26-24(28-19(15)21)27-18-10-6-5-9-16(18)22(31)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,25,32)(H,26,27,28)
InChIKeyNFRDZRLJAHUABL-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.05
Rot. Bonds5

About 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 46887139) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID46887139
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(=O)c3ccccc3)ncc1CC2
InChIInChI=1S/C24H20N6O2/c1-30-21-17(20(29-30)23(25)32)12-11-15-13-26-24(28-19(15)21)27-18-10-6-5-9-16(18)22(31)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,25,32)(H,26,27,28)
InChIKeyNFRDZRLJAHUABL-UHFFFAOYSA-N
XLogP3.05
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 46887139) is 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(=O)c3ccccc3)ncc1CC2.
What is the InChIKey of 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is NFRDZRLJAHUABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-30-21-17(20(29-30)23(25)32)12-11-15-13-26-24(28-19(15)21)27-18-10-6-5-9-16(18)22(31)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,25,32)(H,26,27,28).
What are the key properties of 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-benzoylanilino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 46887139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).