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

C23H20N6O — CID 46887104

IUPAC1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3-c3ccccc3)ncc1CC2
InChIInChI=1S/C23H20N6O/c1-29-21-17(20(28-29)22(24)30)12-11-15-13-25-23(27-19(15)21)26-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyHHVNOYWPFOOKTR-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.49
Rot. Bonds4

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

1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 46887104) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID46887104
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3-c3ccccc3)ncc1CC2
InChIInChI=1S/C23H20N6O/c1-29-21-17(20(28-29)22(24)30)12-11-15-13-25-23(27-19(15)21)26-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyHHVNOYWPFOOKTR-UHFFFAOYSA-N
XLogP3.49
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 46887104) is 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3-c3ccccc3)ncc1CC2.
What is the InChIKey of 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is HHVNOYWPFOOKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-29-21-17(20(28-29)22(24)30)12-11-15-13-25-23(27-19(15)21)26-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H2,24,30)(H,25,26,27).
What are the key properties of 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(2-phenylanilino)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 46887104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).