1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid

C17H11F3N2O3 — CID 174487743

IUPAC1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(-c3ccccc3)c2OC(F)(F)F)n1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)25-15-12(11-5-2-1-3-6-11)7-4-8-14(15)22-10-9-13(21-22)16(23)24/h1-10H,(H,23,24)
InChIKeyYFMXAPXXTSRSPG-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.14
Rot. Bonds4

About 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid

1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid (PubChem CID 174487743) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
PubChem CID174487743
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(-c3ccccc3)c2OC(F)(F)F)n1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)25-15-12(11-5-2-1-3-6-11)7-4-8-14(15)22-10-9-13(21-22)16(23)24/h1-10H,(H,23,24)
InChIKeyYFMXAPXXTSRSPG-UHFFFAOYSA-N
XLogP4.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid (CID 174487743) is 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cccc(-c3ccccc3)c2OC(F)(F)F)n1.
What is the InChIKey of 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is YFMXAPXXTSRSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c18-17(19,20)25-15-12(11-5-2-1-3-6-11)7-4-8-14(15)22-10-9-13(21-22)16(23)24/h1-10H,(H,23,24).
What are the key properties of 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 348.28 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 174487743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).