1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

C19H16N4O3 — CID 58156012

IUPAC1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ccc(COCc4ccccc4)cc3[nH]2)c1
InChIInChI=1S/C19H16N4O3/c24-18(25)15-9-20-23(10-15)19-21-16-7-6-14(8-17(16)22-19)12-26-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,21,22)(H,24,25)
InChIKeyKFJOODNNFWKCOD-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.16
Rot. Bonds6

About 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (PubChem CID 58156012) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
PubChem CID58156012
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ccc(COCc4ccccc4)cc3[nH]2)c1
InChIInChI=1S/C19H16N4O3/c24-18(25)15-9-20-23(10-15)19-21-16-7-6-14(8-17(16)22-19)12-26-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,21,22)(H,24,25)
InChIKeyKFJOODNNFWKCOD-UHFFFAOYSA-N
XLogP3.16
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (CID 58156012) is 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3ccc(COCc4ccccc4)cc3[nH]2)c1.
What is the InChIKey of 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is KFJOODNNFWKCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-18(25)15-9-20-23(10-15)19-21-16-7-6-14(8-17(16)22-19)12-26-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,21,22)(H,24,25).
What are the key properties of 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(phenylmethoxymethyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58156012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).