[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

C13H6ClF3N4O5S — CID 136950271

IUPAC[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(Cl)c(S(=O)C(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C13H6ClF3N4O5S/c14-7-2-8-6(1-9(7)27(25)13(15,16)17)10(22)20-11(19-8)21-4-5(3-18-21)26-12(23)24/h1-4H,(H,23,24)(H,19,20,22)
InChIKeyGLGSOWGAFQALDV-UHFFFAOYSA-N
MW422.73 g/mol
LogP2.45
Rot. Bonds3

About [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 136950271) has the molecular formula C13H6ClF3N4O5S and a molecular weight of 422.73 g/mol. Its IUPAC name is [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID136950271
Molecular FormulaC13H6ClF3N4O5S
Molecular Weight422.73 g/mol
Exact Mass421.97
IUPAC Name[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(Cl)c(S(=O)C(F)(F)F)cc3c(=O)[nH]2)c1
InChIInChI=1S/C13H6ClF3N4O5S/c14-7-2-8-6(1-9(7)27(25)13(15,16)17)10(22)20-11(19-8)21-4-5(3-18-21)26-12(23)24/h1-4H,(H,23,24)(H,19,20,22)
InChIKeyGLGSOWGAFQALDV-UHFFFAOYSA-N
XLogP2.45
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.73
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950238
[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950168
[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950174
[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950228
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329339
1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 174690994
[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950318
[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329393
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329367
2-(4-methoxypyrazol-1-yl)-3H-quinazolin-4-one
CID 135782154
2-(4-ethylpyrazol-1-yl)-6-fluoro-3H-quinazolin-4-one
CID 135782166

Frequently Asked Questions

What is the IUPAC name of [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 136950271) is [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is O=C(O)Oc1cnn(-c2nc3cc(Cl)c(S(=O)C(F)(F)F)cc3c(=O)[nH]2)c1.
What is the InChIKey of [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is GLGSOWGAFQALDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N4O5S/c14-7-2-8-6(1-9(7)27(25)13(15,16)17)10(22)20-11(19-8)21-4-5(3-18-21)26-12(23)24/h1-4H,(H,23,24)(H,19,20,22).
What are the key properties of [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 422.73 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 136950271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).