5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid

C12H6ClF3N4O2 — CID 82589946

IUPAC5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(-c2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C12H6ClF3N4O2/c13-8-2-1-5(3-7(8)12(14,15)16)20-10(18)6(4-17)9(19-20)11(21)22/h1-3H,18H2,(H,21,22)
InChIKeyJZQMTOXJFBXUCC-UHFFFAOYSA-N
MW330.65 g/mol
LogP2.70
Rot. Bonds2

About 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid

5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid (PubChem CID 82589946) has the molecular formula C12H6ClF3N4O2 and a molecular weight of 330.65 g/mol. Its IUPAC name is 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
PubChem CID82589946
Molecular FormulaC12H6ClF3N4O2
Molecular Weight330.65 g/mol
Exact Mass330.01
IUPAC Name5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(-c2ccc(Cl)c(C(F)(F)F)c2)c1N
InChIInChI=1S/C12H6ClF3N4O2/c13-8-2-1-5(3-7(8)12(14,15)16)20-10(18)6(4-17)9(19-20)11(21)22/h1-3H,18H2,(H,21,22)
InChIKeyJZQMTOXJFBXUCC-UHFFFAOYSA-N
XLogP2.70
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid (CID 82589946) is 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid is N#Cc1c(C(=O)O)nn(-c2ccc(Cl)c(C(F)(F)F)c2)c1N.
What is the InChIKey of 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
The InChIKey is JZQMTOXJFBXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4O2/c13-8-2-1-5(3-7(8)12(14,15)16)20-10(18)6(4-17)9(19-20)11(21)22/h1-3H,18H2,(H,21,22).
What are the key properties of 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid?
5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid has a molecular weight of 330.65 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid is sourced from PubChem (CID 82589946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).