[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate

C19H16N4O3 — CID 143898677

IUPAC[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3c(O)c(-c4ccccc4)nn3C)[nH]c2c1
InChIInChI=1S/C19H16N4O3/c1-11(24)26-13-8-9-14-15(10-13)21-19(20-14)17-18(25)16(22-23(17)2)12-6-4-3-5-7-12/h3-10,25H,1-2H3,(H,20,21)
InChIKeyGNRZUDCBRRPULC-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.26
Rot. Bonds3

About [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate

[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate (PubChem CID 143898677) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate.

Molecular Properties

Compound Name[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate
PubChem CID143898677
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3c(O)c(-c4ccccc4)nn3C)[nH]c2c1
InChIInChI=1S/C19H16N4O3/c1-11(24)26-13-8-9-14-15(10-13)21-19(20-14)17-18(25)16(22-23(17)2)12-6-4-3-5-7-12/h3-10,25H,1-2H3,(H,20,21)
InChIKeyGNRZUDCBRRPULC-UHFFFAOYSA-N
XLogP3.26
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-(4-(2-(5-methoxypyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-benzo[d]imidazole
CID 135620677
2-[3,5-diethyl-1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198023
2-(1H-indazol-3-yl)-5-(3-(pyrrolidin-1-yl)propoxy)-1H-benzo[d]imidazole
CID 136043808
2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197992
2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198008
2-[1-[[2-fluoro-4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198040
2-(1,3-diphenylpyrazol-4-yl)-6-methoxy-1H-benzimidazole
CID 122189073
6-methoxy-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole
CID 122189102
cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid
CID 91809431
2-[6-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-1H-benzimidazol-2-yl]acetic acid
CID 11618867
[2-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-benzimidazol-4-yl] carbamate
CID 69831560
[1-[5-(4-fluorophenoxy)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329275

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate?
The IUPAC name of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate (CID 143898677) is [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate.
What is the SMILES notation for [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate?
The canonical SMILES for [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate is CC(=O)Oc1ccc2nc(-c3c(O)c(-c4ccccc4)nn3C)[nH]c2c1.
What is the InChIKey of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate?
The InChIKey is GNRZUDCBRRPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-11(24)26-13-8-9-14-15(10-13)21-19(20-14)17-18(25)16(22-23(17)2)12-6-4-3-5-7-12/h3-10,25H,1-2H3,(H,20,21).
What are the key properties of [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate?
[2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate has a molecular weight of 348.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl] acetate is sourced from PubChem (CID 143898677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).