methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone

C41H42N8O5 — CID 159225924

IUPACmethane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone
SMILESC.C.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(=O)O)cc2[nH]1.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(C)=O)cc2[nH]1
InChIInChI=1S/C20H18N4O2.C19H16N4O3.2CH4/c1-12(25)14-9-10-15-16(11-14)22-20(21-15)18-19(26-3)17(23-24(18)2)13-7-5-4-6-8-13;1-23-16(17(26-2)15(22-23)11-6-4-3-5-7-11)18-20-13-9-8-12(19(24)25)10-14(13)21-18;;/h4-11H,1-3H3,(H,21,22);3-10H,1-2H3,(H,20,21)(H,24,25);2*1H4
InChIKeyKSHBURICOMOXPU-UHFFFAOYSA-N
MW726.84 g/mol
LogP8.45
Rot. Bonds8

About methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone

methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone (PubChem CID 159225924) has the molecular formula C41H42N8O5 and a molecular weight of 726.84 g/mol. Its IUPAC name is methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Namemethane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone
PubChem CID159225924
Molecular FormulaC41H42N8O5
Molecular Weight726.84 g/mol
Exact Mass726.33
IUPAC Namemethane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone
SMILESC.C.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(=O)O)cc2[nH]1.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(C)=O)cc2[nH]1
InChIInChI=1S/C20H18N4O2.C19H16N4O3.2CH4/c1-12(25)14-9-10-15-16(11-14)22-20(21-15)18-19(26-3)17(23-24(18)2)13-7-5-4-6-8-13;1-23-16(17(26-2)15(22-23)11-6-4-3-5-7-11)18-20-13-9-8-12(19(24)25)10-14(13)21-18;;/h4-11H,1-3H3,(H,21,22);3-10H,1-2H3,(H,20,21)(H,24,25);2*1H4
InChIKeyKSHBURICOMOXPU-UHFFFAOYSA-N
XLogP8.45
TPSA165.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone with MolForge

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Related Compounds

2-(3-Methyl-5-phenoxy-1-phenyl-1h-pyrazol-4-yl)-1h-benzo[d]-imidazole-5-carboxylic acid
CID 156580090
6-fluoro-2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-1H-benzimidazole-5-carboxamide
CID 135857267
4-[7-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]heptan-2-yl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 131986566
4-[5-[5-[[1-[4-(2-Amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
CID 131986568
Ethyl 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-[(4-methoxyphenyl)methyl-methylamino]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 131986581
2-[4-hydroxy-5-(2-hydroxyphenyl)-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135857268
methyl 2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylate
CID 135857314
2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-N,N-dimethyl-3H-benzimidazole-5-carboxamide
CID 135988636
2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
CID 135988643
2-[5-[4-(hydroxymethyl)phenyl]-4-methoxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135988662
2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 135988676
2-(1-benzyl-4-hydroxy-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid
CID 135988693

Frequently Asked Questions

What is the IUPAC name of methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
The IUPAC name of methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone (CID 159225924) is methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone.
What is the SMILES notation for methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
The canonical SMILES for methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone is C.C.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(=O)O)cc2[nH]1.COc1c(-c2ccccc2)nn(C)c1-c1nc2ccc(C(C)=O)cc2[nH]1.
What is the InChIKey of methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
The InChIKey is KSHBURICOMOXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C19H16N4O3.2CH4/c1-12(25)14-9-10-15-16(11-14)22-20(21-15)18-19(26-3)17(23-24(18)2)13-7-5-4-6-8-13;1-23-16(17(26-2)15(22-23)11-6-4-3-5-7-11)18-20-13-9-8-12(19(24)25)10-14(13)21-18;;/h4-11H,1-3H3,(H,21,22);3-10H,1-2H3,(H,20,21)(H,24,25);2*1H4.
What are the key properties of methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone?
methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone has a molecular weight of 726.84 g/mol, XLogP of 8.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazole-5-carboxylic acid;1-[2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-yl]ethanone is sourced from PubChem (CID 159225924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).