4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

C25H24ClN3O2 — CID 74824330

IUPAC4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(N2C(=O)C3NNC(c4ccccc4)C3C2c2ccccc2Cl)cc1
InChIInChI=1S/C25H24ClN3O2/c1-2-31-18-14-12-17(13-15-18)29-24(19-10-6-7-11-20(19)26)21-22(16-8-4-3-5-9-16)27-28-23(21)25(29)30/h3-15,21-24,27-28H,2H2,1H3
InChIKeySWDWRNZCRBUKOO-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.66
Rot. Bonds5

About 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 74824330) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID74824330
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(N2C(=O)C3NNC(c4ccccc4)C3C2c2ccccc2Cl)cc1
InChIInChI=1S/C25H24ClN3O2/c1-2-31-18-14-12-17(13-15-18)29-24(19-10-6-7-11-20(19)26)21-22(16-8-4-3-5-9-16)27-28-23(21)25(29)30/h3-15,21-24,27-28H,2H2,1H3
InChIKeySWDWRNZCRBUKOO-UHFFFAOYSA-N
XLogP4.66
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 74824330) is 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is CCOc1ccc(N2C(=O)C3NNC(c4ccccc4)C3C2c2ccccc2Cl)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is SWDWRNZCRBUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-2-31-18-14-12-17(13-15-18)29-24(19-10-6-7-11-20(19)26)21-22(16-8-4-3-5-9-16)27-28-23(21)25(29)30/h3-15,21-24,27-28H,2H2,1H3.
What are the key properties of 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 433.94 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-(4-ethoxyphenyl)-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 74824330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).