(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

C25H28N4O2 — CID 9296902

IUPAC(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C25H28N4O2/c1-17-23(18(2)29(27-17)15-19-9-4-3-5-10-19)24-26-22-13-7-6-12-21(22)25(30)28(24)16-20-11-8-14-31-20/h3-7,9-10,12-13,20,24,26H,8,11,14-16H2,1-2H3/t20-,24+/m0/s1
InChIKeyYPZWWWMWCBEIML-GBXCKJPGSA-N
MW416.53 g/mol
LogP4.29
Rot. Bonds5

About (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9296902) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
PubChem CID9296902
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C25H28N4O2/c1-17-23(18(2)29(27-17)15-19-9-4-3-5-10-19)24-26-22-13-7-6-12-21(22)25(30)28(24)16-20-11-8-14-31-20/h3-7,9-10,12-13,20,24,26H,8,11,14-16H2,1-2H3/t20-,24+/m0/s1
InChIKeyYPZWWWMWCBEIML-GBXCKJPGSA-N
XLogP4.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40972699
(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41024222
(2S)-2-(3-methylthiophen-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41024171
(2S)-2-(5-methylthiophen-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198775
(2R)-2-(5-methylthiophen-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198777
(2R)-2-(4-ethylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384441
(2R)-2-(3-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 95167778
(2R)-2-(2,4-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359987
(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009219
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
(2R)-2-naphthalen-1-yl-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638752
2-[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (CID 9296902) is (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is YPZWWWMWCBEIML-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-23(18(2)29(27-17)15-19-9-4-3-5-10-19)24-26-22-13-7-6-12-21(22)25(30)28(24)16-20-11-8-14-31-20/h3-7,9-10,12-13,20,24,26H,8,11,14-16H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 416.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9296902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).