methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid

C37H34N8O4 — CID 158496921

IUPACmethane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid
SMILESC.C.COC(=O)c1ccc(-n2cnc3ccc(-c4cn[nH]c4)cc32)cc1.O=C(O)c1ccc(-n2cnc3ccc(-c4cn[nH]c4)cc32)cc1
InChIInChI=1S/C18H14N4O2.C17H12N4O2.2CH4/c1-24-18(23)12-2-5-15(6-3-12)22-11-19-16-7-4-13(8-17(16)22)14-9-20-21-10-14;22-17(23)11-1-4-14(5-2-11)21-10-18-15-6-3-12(7-16(15)21)13-8-19-20-9-13;;/h2-11H,1H3,(H,20,21);1-10H,(H,19,20)(H,22,23);2*1H4
InChIKeyHJKFFRCTULITAL-UHFFFAOYSA-N
MW654.73 g/mol
LogP7.59
Rot. Bonds6

About methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid

methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid (PubChem CID 158496921) has the molecular formula C37H34N8O4 and a molecular weight of 654.73 g/mol. Its IUPAC name is methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Namemethane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid
PubChem CID158496921
Molecular FormulaC37H34N8O4
Molecular Weight654.73 g/mol
Exact Mass654.27
IUPAC Namemethane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid
SMILESC.C.COC(=O)c1ccc(-n2cnc3ccc(-c4cn[nH]c4)cc32)cc1.O=C(O)c1ccc(-n2cnc3ccc(-c4cn[nH]c4)cc32)cc1
InChIInChI=1S/C18H14N4O2.C17H12N4O2.2CH4/c1-24-18(23)12-2-5-15(6-3-12)22-11-19-16-7-4-13(8-17(16)22)14-9-20-21-10-14;22-17(23)11-1-4-14(5-2-11)21-10-18-15-6-3-12(7-16(15)21)13-8-19-20-9-13;;/h2-11H,1H3,(H,20,21);1-10H,(H,19,20)(H,22,23);2*1H4
InChIKeyHJKFFRCTULITAL-UHFFFAOYSA-N
XLogP7.59
TPSA156.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
4-{2-[5-(3-Chlorophenyl)-1h-Pyrazol-4-Yl]-1-[3-(1h-Imidazol-1-Yl)propyl]-1h-Benzimidazol-5-Yl}benzoic Acid
CID 56947178
4-[1-[3-(dimethylamino)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463556
4-[1-(3-imidazol-1-ylpropyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463557
4-[1-[3-(dimethylamino)propyl]-2-(3-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid
CID 71463555
benzyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
CID 122189087
1-[4-[5-Carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
CID 165146904
Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
CID 165146906
1-Cyclohexyl-2-(3-phenyl-1H-pyrazol-4-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44387082
benzyl 2-(1,3-diphenylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate
CID 122189077
methyl 1-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole-5-carboxylate
CID 139060040
2-Fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid
CID 22031463

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
The IUPAC name of methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid (CID 158496921) is methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid is C.C.COC(=O)c1ccc(-n2cnc3ccc(-c4cn[nH]c4)cc32)cc1.O=C(O)c1ccc(-n2cnc3ccc(-c4cn[nH]c4)cc32)cc1.
What is the InChIKey of methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
The InChIKey is HJKFFRCTULITAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2.C17H12N4O2.2CH4/c1-24-18(23)12-2-5-15(6-3-12)22-11-19-16-7-4-13(8-17(16)22)14-9-20-21-10-14;22-17(23)11-1-4-14(5-2-11)21-10-18-15-6-3-12(7-16(15)21)13-8-19-20-9-13;;/h2-11H,1H3,(H,20,21);1-10H,(H,19,20)(H,22,23);2*1H4.
What are the key properties of methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid has a molecular weight of 654.73 g/mol, XLogP of 7.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoate;4-[6-(1H-pyrazol-4-yl)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 158496921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).