2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

C25H20N4O2 — CID 58073798

IUPAC2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4cnn(Cc5ccccc5)c4)cc3)[nH]c2c1
InChIInChI=1S/C25H20N4O2/c1-16-11-21(25(30)31)23-22(12-16)27-24(28-23)19-9-7-18(8-10-19)20-13-26-29(15-20)14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28)(H,30,31)
InChIKeyUUXRJPDNINDNFO-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.15
Rot. Bonds5

About 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073798) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID58073798
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4cnn(Cc5ccccc5)c4)cc3)[nH]c2c1
InChIInChI=1S/C25H20N4O2/c1-16-11-21(25(30)31)23-22(12-16)27-24(28-23)19-9-7-18(8-10-19)20-13-26-29(15-20)14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28)(H,30,31)
InChIKeyUUXRJPDNINDNFO-UHFFFAOYSA-N
XLogP5.15
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 58073798) is 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cnn(Cc5ccccc5)c4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is UUXRJPDNINDNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-16-11-21(25(30)31)23-22(12-16)27-24(28-23)19-9-7-18(8-10-19)20-13-26-29(15-20)14-17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).