1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid

C17H14N6O3 — CID 164866578

IUPAC1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid
SMILESCn1c(CNC(=O)c2cnn3cccnc23)nc2c(C(=O)O)cccc21
InChIInChI=1S/C17H14N6O3/c1-22-12-5-2-4-10(17(25)26)14(12)21-13(22)9-19-16(24)11-8-20-23-7-3-6-18-15(11)23/h2-8H,9H2,1H3,(H,19,24)(H,25,26)
InChIKeyRIDJONSHBHOWSE-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.24
Rot. Bonds4

About 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid

1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid (PubChem CID 164866578) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid
PubChem CID164866578
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid
SMILESCn1c(CNC(=O)c2cnn3cccnc23)nc2c(C(=O)O)cccc21
InChIInChI=1S/C17H14N6O3/c1-22-12-5-2-4-10(17(25)26)14(12)21-13(22)9-19-16(24)11-8-20-23-7-3-6-18-15(11)23/h2-8H,9H2,1H3,(H,19,24)(H,25,26)
InChIKeyRIDJONSHBHOWSE-UHFFFAOYSA-N
XLogP1.24
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid (CID 164866578) is 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid is Cn1c(CNC(=O)c2cnn3cccnc23)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is RIDJONSHBHOWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c1-22-12-5-2-4-10(17(25)26)14(12)21-13(22)9-19-16(24)11-8-20-23-7-3-6-18-15(11)23/h2-8H,9H2,1H3,(H,19,24)(H,25,26).
What are the key properties of 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid?
1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 164866578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).