[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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).