[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate

C18H12N4O5 — CID 136950318

IUPAC[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3c(Oc4ccccc4)cccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H12N4O5/c23-16-13-7-4-8-14(26-11-5-2-1-3-6-11)15(13)20-17(21-16)22-10-12(9-19-22)27-18(24)25/h1-10H,(H,24,25)(H,20,21,23)
InChIKeyCLSISLMLHNQOCV-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.96
Rot. Bonds4

About [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate

[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate (PubChem CID 136950318) has the molecular formula C18H12N4O5 and a molecular weight of 364.32 g/mol. Its IUPAC name is [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
PubChem CID136950318
Molecular FormulaC18H12N4O5
Molecular Weight364.32 g/mol
Exact Mass364.08
IUPAC Name[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3c(Oc4ccccc4)cccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H12N4O5/c23-16-13-7-4-8-14(26-11-5-2-1-3-6-11)15(13)20-17(21-16)22-10-12(9-19-22)27-18(24)25/h1-10H,(H,24,25)(H,20,21,23)
InChIKeyCLSISLMLHNQOCV-UHFFFAOYSA-N
XLogP2.96
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[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
2-(4-methoxypyrazol-1-yl)-3H-quinazolin-4-one
CID 135782154
[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950238
[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950271
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
CID 135895281
[1-(3-methoxyphenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230396
8-tert-butyl-2-pyrazol-1-yl-3H-quinazolin-4-one
CID 136633330
7-phenoxy-2-pyrazol-1-yl-3H-quinazolin-4-one
CID 136641811
[1-(3-fluorophenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230392
[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329393
6-(3-phenylphenoxy)-2-pyrazol-1-yl-3H-quinazolin-4-one
CID 141277498

Frequently Asked Questions

What is the IUPAC name of [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate (CID 136950318) is [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate is O=C(O)Oc1cnn(-c2nc3c(Oc4ccccc4)cccc3c(=O)[nH]2)c1.
What is the InChIKey of [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
The InChIKey is CLSISLMLHNQOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5/c23-16-13-7-4-8-14(26-11-5-2-1-3-6-11)15(13)20-17(21-16)22-10-12(9-19-22)27-18(24)25/h1-10H,(H,24,25)(H,20,21,23).
What are the key properties of [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate has a molecular weight of 364.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 136950318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).