2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one

C21H16Cl2F2N4O — CID 11270848

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(C)(F)F
InChIInChI=1S/C21H16Cl2F2N4O/c1-12-26-17-18(20(30)28(12)11-21(2,24)25)27-29(16-6-4-3-5-15(16)23)19(17)13-7-9-14(22)10-8-13/h3-10H,11H2,1-2H3
InChIKeyQVWYJKUJPFZHQO-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.52
Rot. Bonds4

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one

2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 11270848) has the molecular formula C21H16Cl2F2N4O and a molecular weight of 449.29 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID11270848
Molecular FormulaC21H16Cl2F2N4O
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(C)(F)F
InChIInChI=1S/C21H16Cl2F2N4O/c1-12-26-17-18(20(30)28(12)11-21(2,24)25)27-29(16-6-4-3-5-15(16)23)19(17)13-7-9-14(22)10-8-13/h3-10H,11H2,1-2H3
InChIKeyQVWYJKUJPFZHQO-UHFFFAOYSA-N
XLogP5.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
CID 11202164
3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine
CID 11397785
2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine
CID 69429760
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2,2-difluoropropyl)-4-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 42637819
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-7H-imidazo[1,2-c]imidazol-5-one
CID 11362203
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 11440962
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 121301540
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(ethoxymethyl)-4-methylpyrazole;ethane
CID 143816753
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564014
N-[1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-hydroxyethyl]methanesulfonamide
CID 142564164

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 11270848) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one is Cc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(C)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is QVWYJKUJPFZHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O/c1-12-26-17-18(20(30)28(12)11-21(2,24)25)27-29(16-6-4-3-5-15(16)23)19(17)13-7-9-14(22)10-8-13/h3-10H,11H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 449.29 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 11270848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).