[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone

C23H20N6O2 — CID 50938965

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone
SMILESCOc1ccc(-c2c[nH]c(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)c2)cc1
InChIInChI=1S/C23H20N6O2/c1-13-27-19-8-5-16(10-20(19)28-13)29-23(24)18(12-26-29)22(30)21-9-15(11-25-21)14-3-6-17(31-2)7-4-14/h3-12,25H,24H2,1-2H3,(H,27,28)
InChIKeyGCGQJJLZEUBSHE-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.87
Rot. Bonds5

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone (PubChem CID 50938965) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone
PubChem CID50938965
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone
SMILESCOc1ccc(-c2c[nH]c(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)c2)cc1
InChIInChI=1S/C23H20N6O2/c1-13-27-19-8-5-16(10-20(19)28-13)29-23(24)18(12-26-29)22(30)21-9-15(11-25-21)14-3-6-17(31-2)7-4-14/h3-12,25H,24H2,1-2H3,(H,27,28)
InChIKeyGCGQJJLZEUBSHE-UHFFFAOYSA-N
XLogP3.87
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone (CID 50938965) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone is COc1ccc(-c2c[nH]c(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)c2)cc1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone?
The InChIKey is GCGQJJLZEUBSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-13-27-19-8-5-16(10-20(19)28-13)29-23(24)18(12-26-29)22(30)21-9-15(11-25-21)14-3-6-17(31-2)7-4-14/h3-12,25H,24H2,1-2H3,(H,27,28).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone has a molecular weight of 412.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 50938965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).