1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid

C16H18N4O2 — CID 117480854

IUPAC1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid
SMILESCC(C)c1nc2cc(-c3cc(C(=O)O)nn3C)ccc2n1C
InChIInChI=1S/C16H18N4O2/c1-9(2)15-17-11-7-10(5-6-13(11)19(15)3)14-8-12(16(21)22)18-20(14)4/h5-9H,1-4H3,(H,21,22)
InChIKeyISTUILJFSSFUDT-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.80
Rot. Bonds3

About 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid

1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid (PubChem CID 117480854) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid
PubChem CID117480854
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid
SMILESCC(C)c1nc2cc(-c3cc(C(=O)O)nn3C)ccc2n1C
InChIInChI=1S/C16H18N4O2/c1-9(2)15-17-11-7-10(5-6-13(11)19(15)3)14-8-12(16(21)22)18-20(14)4/h5-9H,1-4H3,(H,21,22)
InChIKeyISTUILJFSSFUDT-UHFFFAOYSA-N
XLogP2.80
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dimethylbenzimidazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117428884
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(2-aminoquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117426099
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
2-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetic acid
CID 82142022
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(2-ethyl-3H-benzimidazol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 82501989
5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357211

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid (CID 117480854) is 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid is CC(C)c1nc2cc(-c3cc(C(=O)O)nn3C)ccc2n1C.
What is the InChIKey of 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid?
The InChIKey is ISTUILJFSSFUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9(2)15-17-11-7-10(5-6-13(11)19(15)3)14-8-12(16(21)22)18-20(14)4/h5-9H,1-4H3,(H,21,22).
What are the key properties of 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid?
1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117480854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).