5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

C11H8F3N3O2 — CID 12018683

IUPAC5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)6-2-1-3-7(4-6)17-9(15)5-8(16-17)10(18)19/h1-5H,15H2,(H,18,19)
InChIKeyYNCZLMRJFMQFSP-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.17
Rot. Bonds2

About 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 12018683) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID12018683
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESNc1cc(C(=O)O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)6-2-1-3-7(4-6)17-9(15)5-8(16-17)10(18)19/h1-5H,15H2,(H,18,19)
InChIKeyYNCZLMRJFMQFSP-UHFFFAOYSA-N
XLogP2.17
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 12018683) is 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is Nc1cc(C(=O)O)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is YNCZLMRJFMQFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)6-2-1-3-7(4-6)17-9(15)5-8(16-17)10(18)19/h1-5H,15H2,(H,18,19).
What are the key properties of 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 271.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 12018683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).