ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate

C14H13N5O3 — CID 135844854

IUPACethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3c(C(N)=O)cccc3[nH]2)n[nH]1
InChIInChI=1S/C14H13N5O3/c1-2-22-14(21)10-6-9(18-19-10)13-16-8-5-3-4-7(12(15)20)11(8)17-13/h3-6H,2H2,1H3,(H2,15,20)(H,16,17)(H,18,19)
InChIKeyGAGITBYKRAQNRA-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.23
Rot. Bonds4

About ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate

ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate (PubChem CID 135844854) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate
PubChem CID135844854
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Nameethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2nc3c(C(N)=O)cccc3[nH]2)n[nH]1
InChIInChI=1S/C14H13N5O3/c1-2-22-14(21)10-6-9(18-19-10)13-16-8-5-3-4-7(12(15)20)11(8)17-13/h3-6H,2H2,1H3,(H2,15,20)(H,16,17)(H,18,19)
InChIKeyGAGITBYKRAQNRA-UHFFFAOYSA-N
XLogP1.23
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate (CID 135844854) is ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2nc3c(C(N)=O)cccc3[nH]2)n[nH]1.
What is the InChIKey of ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is GAGITBYKRAQNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-2-22-14(21)10-6-9(18-19-10)13-16-8-5-3-4-7(12(15)20)11(8)17-13/h3-6H,2H2,1H3,(H2,15,20)(H,16,17)(H,18,19).
What are the key properties of ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate?
ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-carbamoyl-1H-benzimidazol-2-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 135844854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).