6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

C25H22ClN3O3 — CID 66503931

IUPAC6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCOCc1nn2cc3c(nc2c1-c1ccc(OC)cc1)CC(c1cccc(Cl)c1)CC3=O
InChIInChI=1S/C25H22ClN3O3/c1-31-14-22-24(15-6-8-19(32-2)9-7-15)25-27-21-11-17(16-4-3-5-18(26)10-16)12-23(30)20(21)13-29(25)28-22/h3-10,13,17H,11-12,14H2,1-2H3
InChIKeyIKRFJCYRNSEDIP-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.12
Rot. Bonds5

About 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 66503931) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID66503931
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCOCc1nn2cc3c(nc2c1-c1ccc(OC)cc1)CC(c1cccc(Cl)c1)CC3=O
InChIInChI=1S/C25H22ClN3O3/c1-31-14-22-24(15-6-8-19(32-2)9-7-15)25-27-21-11-17(16-4-3-5-18(26)10-16)12-23(30)20(21)13-29(25)28-22/h3-10,13,17H,11-12,14H2,1-2H3
InChIKeyIKRFJCYRNSEDIP-UHFFFAOYSA-N
XLogP5.12
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503915
6-(3-chlorophenyl)-2-ethyl-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503930
6-(2,4-dimethoxyphenyl)-2-(methoxymethyl)-3-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503909
2-(methoxymethyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503870
3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504133
6-(furan-2-yl)-2-(methoxymethyl)-3-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503779
6-(3,5-difluorophenyl)-3-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503874
8-(3-chlorophenyl)-2-(methoxymethyl)-3-phenyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16585169
3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504132
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503619
2-(4-methoxyphenyl)-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035365
3-(3,4-dimethoxyphenyl)-2-ethyl-6-(2-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503952

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 66503931) is 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is COCc1nn2cc3c(nc2c1-c1ccc(OC)cc1)CC(c1cccc(Cl)c1)CC3=O.
What is the InChIKey of 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is IKRFJCYRNSEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-31-14-22-24(15-6-8-19(32-2)9-7-15)25-27-21-11-17(16-4-3-5-18(26)10-16)12-23(30)20(21)13-29(25)28-22/h3-10,13,17H,11-12,14H2,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 447.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 66503931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).