1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

C13H11FN4O3 — CID 58156022

IUPAC1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
SMILESCCOc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1F
InChIInChI=1S/C13H11FN4O3/c1-2-21-11-4-10-9(3-8(11)14)16-13(17-10)18-6-7(5-15-18)12(19)20/h3-6H,2H2,1H3,(H,16,17)(H,19,20)
InChIKeyDWLUYDZJPSLTRR-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.98
Rot. Bonds4

About 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid (PubChem CID 58156022) has the molecular formula C13H11FN4O3 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
PubChem CID58156022
Molecular FormulaC13H11FN4O3
Molecular Weight290.25 g/mol
Exact Mass290.08
IUPAC Name1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
SMILESCCOc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1F
InChIInChI=1S/C13H11FN4O3/c1-2-21-11-4-10-9(3-8(11)14)16-13(17-10)18-6-7(5-15-18)12(19)20/h3-6H,2H2,1H3,(H,16,17)(H,19,20)
InChIKeyDWLUYDZJPSLTRR-UHFFFAOYSA-N
XLogP1.98
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Jnj-42041935
CID 45102710
3-[5-(5-Ethoxy-6-Fluoro-1h-Benzimidazol-2-Yl)-1h-Pyrazol-4-Yl]-1,1-Diethylurea
CID 135566617
1-(7-Bromo-5-trifluoromethoxy-1H-benzoimidazol-2-yl)-
CID 44478800
1-(5-Methoxy-1H-benzoimidazol-2-yl)-1H-pyrazole-4-
CID 44482167
1-(5-Trifluoromethoxy-1H-benzoimidazol-2-yl)-1H-
CID 44482169
methyl 5-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)nicotinate
CID 135620676
1-[5-(4-Chloro-phenoxy)-6-trifluoromethoxy-1H-
CID 44479327
1-(5-Phenoxy-6-trifluoromethyl-1H-benzoimidazol-2-yl)-
CID 44479586
1-[5-(4-Chloro-phenoxy)-6-trifluoromethyl-1H-
CID 44479588
1-(5-Phenoxy-6-trifluoromethoxy-1H-benzoimidazol-2-
CID 44479589
1-(6-Propylsulfanyl-5-trifluoromethoxy-1H-
CID 44480579
1-(6-Isopropylsulfanyl-5-trifluoromethoxy-1H-
CID 44480580

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid (CID 58156022) is 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid is CCOc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1F.
What is the InChIKey of 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is DWLUYDZJPSLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O3/c1-2-21-11-4-10-9(3-8(11)14)16-13(17-10)18-6-7(5-15-18)12(19)20/h3-6H,2H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid?
1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 290.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 58156022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).