4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol

C22H25N3O2 — CID 3158756

IUPAC4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol
SMILESCc1cc2n(n1)C(c1cc(C(C)(C)C)c(O)cc1O)Nc1c(C)cccc1-2
InChIInChI=1S/C22H25N3O2/c1-12-7-6-8-14-17-9-13(2)24-25(17)21(23-20(12)14)15-10-16(22(3,4)5)19(27)11-18(15)26/h6-11,21,23,26-27H,1-5H3
InChIKeyBTYWXXBMXWPIGZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.85
Rot. Bonds1

About 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol

4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol (PubChem CID 3158756) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol
PubChem CID3158756
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol
SMILESCc1cc2n(n1)C(c1cc(C(C)(C)C)c(O)cc1O)Nc1c(C)cccc1-2
InChIInChI=1S/C22H25N3O2/c1-12-7-6-8-14-17-9-13(2)24-25(17)21(23-20(12)14)15-10-16(22(3,4)5)19(27)11-18(15)26/h6-11,21,23,26-27H,1-5H3
InChIKeyBTYWXXBMXWPIGZ-UHFFFAOYSA-N
XLogP4.85
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
The IUPAC name of 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol (CID 3158756) is 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol.
What is the SMILES notation for 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
The canonical SMILES for 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol is Cc1cc2n(n1)C(c1cc(C(C)(C)C)c(O)cc1O)Nc1c(C)cccc1-2.
What is the InChIKey of 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
The InChIKey is BTYWXXBMXWPIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-12-7-6-8-14-17-9-13(2)24-25(17)21(23-20(12)14)15-10-16(22(3,4)5)19(27)11-18(15)26/h6-11,21,23,26-27H,1-5H3.
What are the key properties of 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol has a molecular weight of 363.46 g/mol, XLogP of 4.85, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol is sourced from PubChem (CID 3158756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).