methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate

C26H24N8O4 — CID 139060040

IUPACmethyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1cc(C)[nH]n1.COC(=O)c1ccc2c(c1)ncn2-c1cc(C)[nH]n1
InChIInChI=1S/2C13H12N4O2/c2*1-8-5-12(16-15-8)17-7-14-10-6-9(13(18)19-2)3-4-11(10)17/h2*3-7H,1-2H3,(H,15,16)
InChIKeyVEPOXMCSABGJHZ-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.69
Rot. Bonds4

About methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate

methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate (PubChem CID 139060040) has the molecular formula C26H24N8O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate
PubChem CID139060040
Molecular FormulaC26H24N8O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Namemethyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1cc(C)[nH]n1.COC(=O)c1ccc2c(c1)ncn2-c1cc(C)[nH]n1
InChIInChI=1S/2C13H12N4O2/c2*1-8-5-12(16-15-8)17-7-14-10-6-9(13(18)19-2)3-4-11(10)17/h2*3-7H,1-2H3,(H,15,16)
InChIKeyVEPOXMCSABGJHZ-UHFFFAOYSA-N
XLogP3.69
TPSA145.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate (CID 139060040) is methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)ncn2-c1cc(C)[nH]n1.COC(=O)c1ccc2c(c1)ncn2-c1cc(C)[nH]n1.
What is the InChIKey of methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate?
The InChIKey is VEPOXMCSABGJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N4O2/c2*1-8-5-12(16-15-8)17-7-14-10-6-9(13(18)19-2)3-4-11(10)17/h2*3-7H,1-2H3,(H,15,16).
What are the key properties of methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate?
methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methyl-1H-pyrazol-3-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 139060040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).