1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H8F3N3O3 — CID 141001767

IUPAC1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)c(C(=O)O)c2-c2ccco2)c1
InChIInChI=1S/C16H8F3N3O3/c17-16(18,19)14-12(15(23)24)13(11-5-2-6-25-11)22(21-14)10-4-1-3-9(7-10)8-20/h1-7H,(H,23,24)
InChIKeyAGMVFRGCKHHXAQ-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.72
Rot. Bonds3

About 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 141001767) has the molecular formula C16H8F3N3O3 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID141001767
Molecular FormulaC16H8F3N3O3
Molecular Weight347.25 g/mol
Exact Mass347.05
IUPAC Name1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)c(C(=O)O)c2-c2ccco2)c1
InChIInChI=1S/C16H8F3N3O3/c17-16(18,19)14-12(15(23)24)13(11-5-2-6-25-11)22(21-14)10-4-1-3-9(7-10)8-20/h1-7H,(H,23,24)
InChIKeyAGMVFRGCKHHXAQ-UHFFFAOYSA-N
XLogP3.72
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 141001767) is 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is N#Cc1cccc(-n2nc(C(F)(F)F)c(C(=O)O)c2-c2ccco2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is AGMVFRGCKHHXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O3/c17-16(18,19)14-12(15(23)24)13(11-5-2-6-25-11)22(21-14)10-4-1-3-9(7-10)8-20/h1-7H,(H,23,24).
What are the key properties of 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 347.25 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 141001767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).