[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate

C16H16N4O4 — CID 136950168

IUPAC[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
SMILESCC(C)(C)c1ccc2nc(-n3cc(OC(=O)O)cn3)[nH]c(=O)c2c1
InChIInChI=1S/C16H16N4O4/c1-16(2,3)9-4-5-12-11(6-9)13(21)19-14(18-12)20-8-10(7-17-20)24-15(22)23/h4-8H,1-3H3,(H,22,23)(H,18,19,21)
InChIKeyFEFWZELJLAHRHV-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.46
Rot. Bonds2

About [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate

[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate (PubChem CID 136950168) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
PubChem CID136950168
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
SMILESCC(C)(C)c1ccc2nc(-n3cc(OC(=O)O)cn3)[nH]c(=O)c2c1
InChIInChI=1S/C16H16N4O4/c1-16(2,3)9-4-5-12-11(6-9)13(21)19-14(18-12)20-8-10(7-17-20)24-15(22)23/h4-8H,1-3H3,(H,22,23)(H,18,19,21)
InChIKeyFEFWZELJLAHRHV-UHFFFAOYSA-N
XLogP2.46
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950228
[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950174
[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950271
[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950238
[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950318
2-(4-methoxypyrazol-1-yl)-3H-quinazolin-4-one
CID 135782154
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
CID 135895281
2-(4-ethylpyrazol-1-yl)-6-fluoro-3H-quinazolin-4-one
CID 135782166
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329367
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

Frequently Asked Questions

What is the IUPAC name of [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate (CID 136950168) is [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate is CC(C)(C)c1ccc2nc(-n3cc(OC(=O)O)cn3)[nH]c(=O)c2c1.
What is the InChIKey of [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
The InChIKey is FEFWZELJLAHRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-16(2,3)9-4-5-12-11(6-9)13(21)19-14(18-12)20-8-10(7-17-20)24-15(22)23/h4-8H,1-3H3,(H,22,23)(H,18,19,21).
What are the key properties of [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate?
[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate has a molecular weight of 328.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 136950168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).