2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

C21H17Cl2N3O2 — CID 53043141

IUPAC2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCOc1ccc(-c2cc3c(=O)n(Cc4ccc(Cl)cc4)ccn3n2)cc1Cl
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-20-8-5-15(11-17(20)23)18-12-19-21(27)25(9-10-26(19)24-18)13-14-3-6-16(22)7-4-14/h3-12H,2,13H2,1H3
InChIKeyZKXDYFNPAFZQBI-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.92
Rot. Bonds5

About 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53043141) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
PubChem CID53043141
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCOc1ccc(-c2cc3c(=O)n(Cc4ccc(Cl)cc4)ccn3n2)cc1Cl
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-20-8-5-15(11-17(20)23)18-12-19-21(27)25(9-10-26(19)24-18)13-14-3-6-16(22)7-4-14/h3-12H,2,13H2,1H3
InChIKeyZKXDYFNPAFZQBI-UHFFFAOYSA-N
XLogP4.92
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-ethoxyphenyl)-5-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 71823989
2-(3-chloro-4-ethoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53043138
2-(4-ethoxyphenyl)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53093019
5-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27371202
ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate
CID 30849885
2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile
CID 30849887
2-(4-ethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076191
2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092944
2-(1,3-benzodioxol-5-yl)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53332204
2-(2-butoxyphenyl)-5-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092949
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372325
2-(4-chlorophenyl)-5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092968

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (CID 53043141) is 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is CCOc1ccc(-c2cc3c(=O)n(Cc4ccc(Cl)cc4)ccn3n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is ZKXDYFNPAFZQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-2-28-20-8-5-15(11-17(20)23)18-12-19-21(27)25(9-10-26(19)24-18)13-14-3-6-16(22)7-4-14/h3-12H,2,13H2,1H3.
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 414.29 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53043141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).