(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one

C22H20ClFN4O3S — CID 41083952

IUPAC(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN4O3S/c1-13-19(20(23)28(26-13)16-10-11-32(30,31)12-16)21-25-18-5-3-2-4-17(18)22(29)27(21)15-8-6-14(24)7-9-15/h2-9,16,21,25H,10-12H2,1H3/t16-,21-/m0/s1
InChIKeyYQZHZMSDEBLVMR-KKSFZXQISA-N
MW474.95 g/mol
LogP4.11
Rot. Bonds3

About (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 41083952) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID41083952
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN4O3S/c1-13-19(20(23)28(26-13)16-10-11-32(30,31)12-16)21-25-18-5-3-2-4-17(18)22(29)27(21)15-8-6-14(24)7-9-15/h2-9,16,21,25H,10-12H2,1H3/t16-,21-/m0/s1
InChIKeyYQZHZMSDEBLVMR-KKSFZXQISA-N
XLogP4.11
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 40858093
(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 25340317
(2R)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 41118065
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 41243162
(2S)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 1277249
(2R)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41218859
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40954280
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 40968052
3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one
CID 2888286
(2S)-3-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,2-dihydroquinazolin-4-one
CID 847899
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 712104
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 41218868

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one (CID 41083952) is (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is YQZHZMSDEBLVMR-KKSFZXQISA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c1-13-19(20(23)28(26-13)16-10-11-32(30,31)12-16)21-25-18-5-3-2-4-17(18)22(29)27(21)15-8-6-14(24)7-9-15/h2-9,16,21,25H,10-12H2,1H3/t16-,21-/m0/s1.
What are the key properties of (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 474.95 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41083952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).