5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H21Cl2N3O — CID 43855632

IUPAC5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2ccc(Cl)c(Cl)c2)N1C1CCCCC1
InChIInChI=1S/C23H21Cl2N3O/c24-17-12-11-15(13-18(17)25)22-19-20(14-7-3-1-4-8-14)26-27-21(19)23(29)28(22)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,22H,2,5-6,9-10H2,(H,26,27)
InChIKeyVGETXBWMRLTDAK-UHFFFAOYSA-N
MW426.35 g/mol
LogP6.26
Rot. Bonds3

About 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855632) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855632
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2ccc(Cl)c(Cl)c2)N1C1CCCCC1
InChIInChI=1S/C23H21Cl2N3O/c24-17-12-11-15(13-18(17)25)22-19-20(14-7-3-1-4-8-14)26-27-21(19)23(29)28(22)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,22H,2,5-6,9-10H2,(H,26,27)
InChIKeyVGETXBWMRLTDAK-UHFFFAOYSA-N
XLogP6.26
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855632) is 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3)c2C(c2ccc(Cl)c(Cl)c2)N1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VGETXBWMRLTDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c24-17-12-11-15(13-18(17)25)22-19-20(14-7-3-1-4-8-14)26-27-21(19)23(29)28(22)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,22H,2,5-6,9-10H2,(H,26,27).
What are the key properties of 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 426.35 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).