3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H23Cl2N3O2 — CID 43857972

IUPAC3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H23Cl2N3O2/c1-2-14-34-22-5-3-4-19(15-22)26-23-24(18-8-12-21(29)13-9-18)30-31-25(23)27(33)32(26)16-17-6-10-20(28)11-7-17/h3-13,15,26H,2,14,16H2,1H3,(H,30,31)
InChIKeyXYTCYTHERHTAMP-UHFFFAOYSA-N
MW492.41 g/mol
LogP6.92
Rot. Bonds7

About 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857972) has the molecular formula C27H23Cl2N3O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857972
Molecular FormulaC27H23Cl2N3O2
Molecular Weight492.41 g/mol
Exact Mass491.12
IUPAC Name3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H23Cl2N3O2/c1-2-14-34-22-5-3-4-19(15-22)26-23-24(18-8-12-21(29)13-9-18)30-31-25(23)27(33)32(26)16-17-6-10-20(28)11-7-17/h3-13,15,26H,2,14,16H2,1H3,(H,30,31)
InChIKeyXYTCYTHERHTAMP-UHFFFAOYSA-N
XLogP6.92
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859052
3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857623
3-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857991
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859079
5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855882
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670111
3-(4-chlorophenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857975
3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859028
4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856994
3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857616
4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856649
5-benzyl-4-(3-ethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856572

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857972) is 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XYTCYTHERHTAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2/c1-2-14-34-22-5-3-4-19(15-22)26-23-24(18-8-12-21(29)13-9-18)30-31-25(23)27(33)32(26)16-17-6-10-20(28)11-7-17/h3-13,15,26H,2,14,16H2,1H3,(H,30,31).
What are the key properties of 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 492.41 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).