(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

C21H27ClN4O2 — CID 41024222

IUPAC(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCCCCn1nc(C)c([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c1Cl
InChIInChI=1S/C21H27ClN4O2/c1-3-4-11-26-19(22)18(14(2)24-26)20-23-17-10-6-5-9-16(17)21(27)25(20)13-15-8-7-12-28-15/h5-6,9-10,15,20,23H,3-4,7-8,11-13H2,1-2H3/t15-,20+/m0/s1
InChIKeyZJOATIOAHXKSNL-MGPUTAFESA-N
MW402.93 g/mol
LogP4.39
Rot. Bonds6

About (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 41024222) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
PubChem CID41024222
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESCCCCn1nc(C)c([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c1Cl
InChIInChI=1S/C21H27ClN4O2/c1-3-4-11-26-19(22)18(14(2)24-26)20-23-17-10-6-5-9-16(17)21(27)25(20)13-15-8-7-12-28-15/h5-6,9-10,15,20,23H,3-4,7-8,11-13H2,1-2H3/t15-,20+/m0/s1
InChIKeyZJOATIOAHXKSNL-MGPUTAFESA-N
XLogP4.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 9296902
(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
(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009219
(2S)-2-(3-methylthiophen-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41024171
2-(2-butoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779736
(2R)-2-(4-ethylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384441
(2R)-2-(5-methylthiophen-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198777
(2S)-2-(5-methylthiophen-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198775
(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
3-(oxolan-2-ylmethyl)-2-(2-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779735
(2R)-2-(4-ethoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384421

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (CID 41024222) is (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is CCCCn1nc(C)c([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c1Cl.
What is the InChIKey of (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is ZJOATIOAHXKSNL-MGPUTAFESA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-3-4-11-26-19(22)18(14(2)24-26)20-23-17-10-6-5-9-16(17)21(27)25(20)13-15-8-7-12-28-15/h5-6,9-10,15,20,23H,3-4,7-8,11-13H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 402.93 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41024222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).