2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid

C24H18N4O3 — CID 156580090

IUPAC2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(Oc2ccccc2)c1-c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C24H18N4O3/c1-15-21(22-25-19-13-12-16(24(29)30)14-20(19)26-22)23(31-18-10-6-3-7-11-18)28(27-15)17-8-4-2-5-9-17/h2-14H,1H3,(H,25,26)(H,29,30)
InChIKeyRTBRILSKGJGBEW-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.21
Rot. Bonds5

About 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid

2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 156580090) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID156580090
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(Oc2ccccc2)c1-c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C24H18N4O3/c1-15-21(22-25-19-13-12-16(24(29)30)14-20(19)26-22)23(31-18-10-6-3-7-11-18)28(27-15)17-8-4-2-5-9-17/h2-14H,1H3,(H,25,26)(H,29,30)
InChIKeyRTBRILSKGJGBEW-UHFFFAOYSA-N
XLogP5.21
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid (CID 156580090) is 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid is Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1-c1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is RTBRILSKGJGBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-15-21(22-25-19-13-12-16(24(29)30)14-20(19)26-22)23(31-18-10-6-3-7-11-18)28(27-15)17-8-4-2-5-9-17/h2-14H,1H3,(H,25,26)(H,29,30).
What are the key properties of 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid?
2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156580090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).