4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol

C18H16BrN3O — CID 982265

IUPAC4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
SMILESCc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1cc(Br)ccc1O)N2
InChIInChI=1S/C18H16BrN3O/c1-10-3-5-15-13(7-10)16-8-11(2)21-22(16)18(20-15)14-9-12(19)4-6-17(14)23/h3-9,18,20,23H,1-2H3/t18-/m0/s1
InChIKeyDYUWRYKSRFWFCS-SFHVURJKSA-N
MW370.25 g/mol
LogP4.61
Rot. Bonds1

About 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol

4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol (PubChem CID 982265) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
PubChem CID982265
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
SMILESCc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1cc(Br)ccc1O)N2
InChIInChI=1S/C18H16BrN3O/c1-10-3-5-15-13(7-10)16-8-11(2)21-22(16)18(20-15)14-9-12(19)4-6-17(14)23/h3-9,18,20,23H,1-2H3/t18-/m0/s1
InChIKeyDYUWRYKSRFWFCS-SFHVURJKSA-N
XLogP4.61
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol?
The IUPAC name of 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol (CID 982265) is 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol is Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1cc(Br)ccc1O)N2.
What is the InChIKey of 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol?
The InChIKey is DYUWRYKSRFWFCS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-10-3-5-15-13(7-10)16-8-11(2)21-22(16)18(20-15)14-9-12(19)4-6-17(14)23/h3-9,18,20,23H,1-2H3/t18-/m0/s1.
What are the key properties of 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol?
4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol has a molecular weight of 370.25 g/mol, XLogP of 4.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5S)-2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol is sourced from PubChem (CID 982265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).