4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine

C16H12ClF6N5 — CID 171789497

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCNc1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(C)n1
InChIInChI=1S/C16H12ClF6N5/c1-24-14-12(8-5-9(15(18,19)20)7-10(17)6-8)13(16(21,22)23)26-28(14)11-3-4-27(2)25-11/h3-7,24H,1-2H3
InChIKeyZPRUUJKCXKJETI-UHFFFAOYSA-N
MW423.75 g/mol
LogP5.01
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine

4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 171789497) has the molecular formula C16H12ClF6N5 and a molecular weight of 423.75 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID171789497
Molecular FormulaC16H12ClF6N5
Molecular Weight423.75 g/mol
Exact Mass423.07
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCNc1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(C)n1
InChIInChI=1S/C16H12ClF6N5/c1-24-14-12(8-5-9(15(18,19)20)7-10(17)6-8)13(16(21,22)23)26-28(14)11-3-4-27(2)25-11/h3-7,24H,1-2H3
InChIKeyZPRUUJKCXKJETI-UHFFFAOYSA-N
XLogP5.01
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.75
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine (CID 171789497) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine is CNc1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(F)(F)F)nn1-c1ccn(C)n1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is ZPRUUJKCXKJETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF6N5/c1-24-14-12(8-5-9(15(18,19)20)7-10(17)6-8)13(16(21,22)23)26-28(14)11-3-4-27(2)25-11/h3-7,24H,1-2H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 423.75 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 171789497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).