(2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one

C25H22N4O — CID 41155134

IUPAC(2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCc1cccc(-c2nn(Cc3ccccc3)cc2[C@@H]2NC(=O)c3ccccc3N2)c1
InChIInChI=1S/C25H22N4O/c1-17-8-7-11-19(14-17)23-21(16-29(28-23)15-18-9-3-2-4-10-18)24-26-22-13-6-5-12-20(22)25(30)27-24/h2-14,16,24,26H,15H2,1H3,(H,27,30)/t24-/m0/s1
InChIKeyGYECQNVATXWDFG-DEOSSOPVSA-N
MW394.48 g/mol
LogP4.76
Rot. Bonds4

About (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one

(2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 41155134) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID41155134
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCc1cccc(-c2nn(Cc3ccccc3)cc2[C@@H]2NC(=O)c3ccccc3N2)c1
InChIInChI=1S/C25H22N4O/c1-17-8-7-11-19(14-17)23-21(16-29(28-23)15-18-9-3-2-4-10-18)24-26-22-13-6-5-12-20(22)25(30)27-24/h2-14,16,24,26H,15H2,1H3,(H,27,30)/t24-/m0/s1
InChIKeyGYECQNVATXWDFG-DEOSSOPVSA-N
XLogP4.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40632854
(2R)-2-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 9292068
1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040766
(2R)-2-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 41209592
(2S)-2-(2-hydroxy-5-methylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 790493
3-(2-methylphenyl)-1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 83204094
(2S)-2-(2-chloro-6,8-dimethylquinolin-3-yl)-2,3-dihydro-1H-quinazolin-4-one
CID 865092
8-methyl-2-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-2,3-dihydro-1H-quinazolin-4-one
CID 55598846
N-[(Z)-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9175450
(2S)-2-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 41024221
1-benzyl-3-(2,4-dimethylphenyl)pyrazol-4-amine
CID 83203407
(2S)-2-[2-chloro-4-(dimethylamino)phenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 6924605

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (CID 41155134) is (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one is Cc1cccc(-c2nn(Cc3ccccc3)cc2[C@@H]2NC(=O)c3ccccc3N2)c1.
What is the InChIKey of (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is GYECQNVATXWDFG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22N4O/c1-17-8-7-11-19(14-17)23-21(16-29(28-23)15-18-9-3-2-4-10-18)24-26-22-13-6-5-12-20(22)25(30)27-24/h2-14,16,24,26H,15H2,1H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
(2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 394.48 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 41155134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).