5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid

C12H8Cl2F3N3O2 — CID 14179228

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)O
InChIInChI=1S/C12H8Cl2F3N3O2/c1-4-8(11(21)22)10(18)20(19-4)9-6(13)2-5(3-7(9)14)12(15,16)17/h2-3H,18H2,1H3,(H,21,22)
InChIKeyMVZFCHNRUZIJIE-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.79
Rot. Bonds2

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 14179228) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID14179228
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)O
InChIInChI=1S/C12H8Cl2F3N3O2/c1-4-8(11(21)22)10(18)20(19-4)9-6(13)2-5(3-7(9)14)12(15,16)17/h2-3H,18H2,1H3,(H,21,22)
InChIKeyMVZFCHNRUZIJIE-UHFFFAOYSA-N
XLogP3.79
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid (CID 14179228) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)O.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is MVZFCHNRUZIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c1-4-8(11(21)22)10(18)20(19-4)9-6(13)2-5(3-7(9)14)12(15,16)17/h2-3H,18H2,1H3,(H,21,22).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 354.12 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 14179228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).