11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one

C22H20BrN3O — CID 164576279

IUPAC11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O/c1-22(2)9-17-21(18(27)10-22)19(12-3-5-13(23)6-4-12)20-14-11-24-26-15(14)7-8-16(20)25-17/h3-8,11,19,25H,9-10H2,1-2H3,(H,24,26)
InChIKeyCSYIQUIUHCWTLF-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.53
Rot. Bonds1

About 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one

11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one (PubChem CID 164576279) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one.

Molecular Properties

Compound Name11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
PubChem CID164576279
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O/c1-22(2)9-17-21(18(27)10-22)19(12-3-5-13(23)6-4-12)20-14-11-24-26-15(14)7-8-16(20)25-17/h3-8,11,19,25H,9-10H2,1-2H3,(H,24,26)
InChIKeyCSYIQUIUHCWTLF-UHFFFAOYSA-N
XLogP5.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The IUPAC name of 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one (CID 164576279) is 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one.
What is the SMILES notation for 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The canonical SMILES for 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc(Br)cc1.
What is the InChIKey of 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The InChIKey is CSYIQUIUHCWTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c1-22(2)9-17-21(18(27)10-22)19(12-3-5-13(23)6-4-12)20-14-11-24-26-15(14)7-8-16(20)25-17/h3-8,11,19,25H,9-10H2,1-2H3,(H,24,26).
What are the key properties of 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one has a molecular weight of 422.33 g/mol, XLogP of 5.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one is sourced from PubChem (CID 164576279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).