3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one

C23H24N4O3 — CID 60525788

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)n1cc(C2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C23H24N4O3/c1-23(2,3)27-13-16(11-24-27)21-25-18-7-5-4-6-17(18)22(28)26(21)12-15-8-9-19-20(10-15)30-14-29-19/h4-11,13,21,25H,12,14H2,1-3H3
InChIKeyHJTQHVISLMNBAO-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.13
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 60525788) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
PubChem CID60525788
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)(C)n1cc(C2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C23H24N4O3/c1-23(2,3)27-13-16(11-24-27)21-25-18-7-5-4-6-17(18)22(28)26(21)12-15-8-9-19-20(10-15)30-14-29-19/h4-11,13,21,25H,12,14H2,1-3H3
InChIKeyHJTQHVISLMNBAO-UHFFFAOYSA-N
XLogP4.13
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one 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 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one (CID 60525788) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one is CC(C)(C)n1cc(C2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is HJTQHVISLMNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-23(2,3)27-13-16(11-24-27)21-25-18-7-5-4-6-17(18)22(28)26(21)12-15-8-9-19-20(10-15)30-14-29-19/h4-11,13,21,25H,12,14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 404.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 60525788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).