5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one

C24H25N5O2 — CID 155576625

IUPAC5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(nn(C)c3C)C(=O)N2c2ccc3nc[nH]c3c2)c(C)c1
InChIInChI=1S/C24H25N5O2/c1-5-10-31-17-7-8-18(14(2)11-17)23-21-15(3)28(4)27-22(21)24(30)29(23)16-6-9-19-20(12-16)26-13-25-19/h6-9,11-13,23H,5,10H2,1-4H3,(H,25,26)
InChIKeyAYGBKJRXRUZJEL-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.45
Rot. Bonds5

About 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one

5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 155576625) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID155576625
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(nn(C)c3C)C(=O)N2c2ccc3nc[nH]c3c2)c(C)c1
InChIInChI=1S/C24H25N5O2/c1-5-10-31-17-7-8-18(14(2)11-17)23-21-15(3)28(4)27-22(21)24(30)29(23)16-6-9-19-20(12-16)26-13-25-19/h6-9,11-13,23H,5,10H2,1-4H3,(H,25,26)
InChIKeyAYGBKJRXRUZJEL-UHFFFAOYSA-N
XLogP4.45
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 155576625) is 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is CCCOc1ccc(C2c3c(nn(C)c3C)C(=O)N2c2ccc3nc[nH]c3c2)c(C)c1.
What is the InChIKey of 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is AYGBKJRXRUZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-5-10-31-17-7-8-18(14(2)11-17)23-21-15(3)28(4)27-22(21)24(30)29(23)16-6-9-19-20(12-16)26-13-25-19/h6-9,11-13,23H,5,10H2,1-4H3,(H,25,26).
What are the key properties of 5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 415.50 g/mol, XLogP of 4.45, 5 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)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 155576625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).