5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

C26H27N5O2 — CID 155576506

IUPAC5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(C)nn(C4CCC4)c3C(=O)N2c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C26H27N5O2/c1-3-13-33-20-10-7-17(8-11-20)24-23-16(2)29-31(18-5-4-6-18)25(23)26(32)30(24)19-9-12-21-22(14-19)28-15-27-21/h7-12,14-15,18,24H,3-6,13H2,1-2H3,(H,27,28)
InChIKeyZJDLFKOHHULWTG-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.33
Rot. Bonds6

About 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 155576506) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID155576506
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(C)nn(C4CCC4)c3C(=O)N2c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C26H27N5O2/c1-3-13-33-20-10-7-17(8-11-20)24-23-16(2)29-31(18-5-4-6-18)25(23)26(32)30(24)19-9-12-21-22(14-19)28-15-27-21/h7-12,14-15,18,24H,3-6,13H2,1-2H3,(H,27,28)
InChIKeyZJDLFKOHHULWTG-UHFFFAOYSA-N
XLogP5.33
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 155576625
1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane
CID 155576618
1-(3H-benzimidazol-5-yl)-5-(2-fluoro-4-propoxyphenyl)pyrrolidin-2-one
CID 58229090
3-(3H-benzimidazol-5-yl)-4-[4-(2-piperazin-1-ylethoxy)phenyl]-1,3-oxazolidin-2-one
CID 67117327
2-(3,4-dimethylphenyl)-7-methyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857686
1-(3H-benzimidazol-5-yl)-5-[4-(4-cyclopropyl-1H-pyrrol-2-yl)phenyl]imidazolidine-2,4-dione
CID 146439020
1-(3H-benzimidazol-5-yl)-5-[4-(2-cyclopropyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 146439000
(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
1-(3H-benzimidazol-5-yl)-5-[4-(2-propan-2-yltetrazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 146422657
2-(3-chloro-4-methylphenyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855694
1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one
CID 46181575
2-(3,4-dimethylphenyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855688

Frequently Asked Questions

What is the IUPAC name of 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 155576506) is 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(C)nn(C4CCC4)c3C(=O)N2c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZJDLFKOHHULWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-3-13-33-20-10-7-17(8-11-20)24-23-16(2)29-31(18-5-4-6-18)25(23)26(32)30(24)19-9-12-21-22(14-19)28-15-27-21/h7-12,14-15,18,24H,3-6,13H2,1-2H3,(H,27,28).
What are the key properties of 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 441.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 155576506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).