[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

C18H9Cl2FN4O5 — CID 136950238

IUPAC[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(F)c(Oc4cc(Cl)ccc4Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C18H9Cl2FN4O5/c19-8-1-2-11(20)14(3-8)30-15-4-10-13(5-12(15)21)23-17(24-16(10)26)25-7-9(6-22-25)29-18(27)28/h1-7H,(H,27,28)(H,23,24,26)
InChIKeyKOACFXSOOADNKT-UHFFFAOYSA-N
MW451.20 g/mol
LogP4.40
Rot. Bonds4

About [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 136950238) has the molecular formula C18H9Cl2FN4O5 and a molecular weight of 451.20 g/mol. Its IUPAC name is [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID136950238
Molecular FormulaC18H9Cl2FN4O5
Molecular Weight451.20 g/mol
Exact Mass449.99
IUPAC Name[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3cc(F)c(Oc4cc(Cl)ccc4Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C18H9Cl2FN4O5/c19-8-1-2-11(20)14(3-8)30-15-4-10-13(5-12(15)21)23-17(24-16(10)26)25-7-9(6-22-25)29-18(27)28/h1-7H,(H,27,28)(H,23,24,26)
InChIKeyKOACFXSOOADNKT-UHFFFAOYSA-N
XLogP4.40
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950271
[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950174
[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950168
[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950228
[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950318
[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329339
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
1-(7-fluoro-4-oxo-6-propan-2-yl-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 174690994
[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329393
2-(4-methoxypyrazol-1-yl)-3H-quinazolin-4-one
CID 135782154
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329367
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
CID 135895281

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 136950238) is [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is O=C(O)Oc1cnn(-c2nc3cc(F)c(Oc4cc(Cl)ccc4Cl)cc3c(=O)[nH]2)c1.
What is the InChIKey of [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is KOACFXSOOADNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2FN4O5/c19-8-1-2-11(20)14(3-8)30-15-4-10-13(5-12(15)21)23-17(24-16(10)26)25-7-9(6-22-25)29-18(27)28/h1-7H,(H,27,28)(H,23,24,26).
What are the key properties of [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 451.20 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 136950238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).