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

C21H23N3O2 — CID 3158666

IUPAC4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol
SMILESCc1cc2n(n1)C(c1cc(C(C)(C)C)c(O)cc1O)Nc1ccccc1-2
InChIInChI=1S/C21H23N3O2/c1-12-9-17-13-7-5-6-8-16(13)22-20(24(17)23-12)14-10-15(21(2,3)4)19(26)11-18(14)25/h5-11,20,22,25-26H,1-4H3
InChIKeyKZASRLCVXVMOCJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.54
Rot. Bonds1

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

4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol (PubChem CID 3158666) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol
PubChem CID3158666
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol
SMILESCc1cc2n(n1)C(c1cc(C(C)(C)C)c(O)cc1O)Nc1ccccc1-2
InChIInChI=1S/C21H23N3O2/c1-12-9-17-13-7-5-6-8-16(13)22-20(24(17)23-12)14-10-15(21(2,3)4)19(26)11-18(14)25/h5-11,20,22,25-26H,1-4H3
InChIKeyKZASRLCVXVMOCJ-UHFFFAOYSA-N
XLogP4.54
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.54
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-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
The IUPAC name of 4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol (CID 3158666) is 4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol.
What is the SMILES notation for 4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
The canonical SMILES for 4-tert-butyl-6-(2-methyl-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)Nc1ccccc1-2.
What is the InChIKey of 4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
The InChIKey is KZASRLCVXVMOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12-9-17-13-7-5-6-8-16(13)22-20(24(17)23-12)14-10-15(21(2,3)4)19(26)11-18(14)25/h5-11,20,22,25-26H,1-4H3.
What are the key properties of 4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol?
4-tert-butyl-6-(2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol has a molecular weight of 349.43 g/mol, XLogP of 4.54, 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-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)benzene-1,3-diol is sourced from PubChem (CID 3158666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).