1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

C12H6ClF3N4O3 — CID 45102710

IUPAC1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C12H6ClF3N4O3/c13-6-1-7-8(2-9(6)23-12(14,15)16)19-11(18-7)20-4-5(3-17-20)10(21)22/h1-4H,(H,18,19)(H,21,22)
InChIKeyFXHHASJVTYRJHH-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.00
Rot. Bonds3

About 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (PubChem CID 45102710) has the molecular formula C12H6ClF3N4O3 and a molecular weight of 346.65 g/mol. Its IUPAC name is 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
PubChem CID45102710
Molecular FormulaC12H6ClF3N4O3
Molecular Weight346.65 g/mol
Exact Mass346.01
IUPAC Name1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C12H6ClF3N4O3/c13-6-1-7-8(2-9(6)23-12(14,15)16)19-11(18-7)20-4-5(3-17-20)10(21)22/h1-4H,(H,18,19)(H,21,22)
InChIKeyFXHHASJVTYRJHH-UHFFFAOYSA-N
XLogP3.00
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (CID 45102710) is 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1.
What is the InChIKey of 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is FXHHASJVTYRJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4O3/c13-6-1-7-8(2-9(6)23-12(14,15)16)19-11(18-7)20-4-5(3-17-20)10(21)22/h1-4H,(H,18,19)(H,21,22).
What are the key properties of 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 346.65 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 45102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).