3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

C23H16ClF2N3O — CID 17079206

IUPAC3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)CC(c1cc(F)cc(F)c1)C3
InChIInChI=1S/C23H16ClF2N3O/c1-12-22(13-2-4-16(24)5-3-13)23-27-11-19-20(29(23)28-12)8-15(9-21(19)30)14-6-17(25)10-18(26)7-14/h2-7,10-11,15H,8-9H2,1H3
InChIKeyIVKDVOWVUSPXGB-UHFFFAOYSA-N
MW423.85 g/mol
LogP5.55
Rot. Bonds2

About 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (PubChem CID 17079206) has the molecular formula C23H16ClF2N3O and a molecular weight of 423.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
PubChem CID17079206
Molecular FormulaC23H16ClF2N3O
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)CC(c1cc(F)cc(F)c1)C3
InChIInChI=1S/C23H16ClF2N3O/c1-12-22(13-2-4-16(24)5-3-13)23-27-11-19-20(29(23)28-12)8-15(9-21(19)30)14-6-17(25)10-18(26)7-14/h2-7,10-11,15H,8-9H2,1H3
InChIKeyIVKDVOWVUSPXGB-UHFFFAOYSA-N
XLogP5.55
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (CID 17079206) is 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is Cc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)CC(c1cc(F)cc(F)c1)C3.
What is the InChIKey of 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The InChIKey is IVKDVOWVUSPXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O/c1-12-22(13-2-4-16(24)5-3-13)23-27-11-19-20(29(23)28-12)8-15(9-21(19)30)14-6-17(25)10-18(26)7-14/h2-7,10-11,15H,8-9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one has a molecular weight of 423.85 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 17079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).