4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid

C12H10F3N3O3 — CID 107344309

IUPAC4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESNc1cn(Cc2ccc(OC(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)21-8-3-1-7(2-4-8)5-18-6-9(16)10(17-18)11(19)20/h1-4,6H,5,16H2,(H,19,20)
InChIKeyNQHNCHWSRVTAMI-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.11
Rot. Bonds4

About 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid

4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 107344309) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID107344309
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESNc1cn(Cc2ccc(OC(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)21-8-3-1-7(2-4-8)5-18-6-9(16)10(17-18)11(19)20/h1-4,6H,5,16H2,(H,19,20)
InChIKeyNQHNCHWSRVTAMI-UHFFFAOYSA-N
XLogP2.11
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid (CID 107344309) is 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid is Nc1cn(Cc2ccc(OC(F)(F)F)cc2)nc1C(=O)O.
What is the InChIKey of 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is NQHNCHWSRVTAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)21-8-3-1-7(2-4-8)5-18-6-9(16)10(17-18)11(19)20/h1-4,6H,5,16H2,(H,19,20).
What are the key properties of 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid?
4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).