4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine

C16H12ClF6N5 — CID 171789568

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCc1cc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(C(F)(F)F)c3)c2N)nn1C
InChIInChI=1S/C16H12ClF6N5/c1-7-3-11(25-27(7)2)28-14(24)12(13(26-28)16(21,22)23)8-4-9(15(18,19)20)6-10(17)5-8/h3-6H,24H2,1-2H3
InChIKeyXMGAFVDGGOZIKO-UHFFFAOYSA-N
MW423.75 g/mol
LogP4.85
Rot. Bonds2

About 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine

4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 171789568) has the molecular formula C16H12ClF6N5 and a molecular weight of 423.75 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID171789568
Molecular FormulaC16H12ClF6N5
Molecular Weight423.75 g/mol
Exact Mass423.07
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
SMILESCc1cc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(C(F)(F)F)c3)c2N)nn1C
InChIInChI=1S/C16H12ClF6N5/c1-7-3-11(25-27(7)2)28-14(24)12(13(26-28)16(21,22)23)8-4-9(15(18,19)20)6-10(17)5-8/h3-6H,24H2,1-2H3
InChIKeyXMGAFVDGGOZIKO-UHFFFAOYSA-N
XLogP4.85
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.75
LogP ≤ 54.85
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]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine (CID 171789568) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine is Cc1cc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(C(F)(F)F)c3)c2N)nn1C.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is XMGAFVDGGOZIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF6N5/c1-7-3-11(25-27(7)2)28-14(24)12(13(26-28)16(21,22)23)8-4-9(15(18,19)20)6-10(17)5-8/h3-6H,24H2,1-2H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine?
4-[3-chloro-5-(trifluoromethyl)phenyl]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 423.75 g/mol, XLogP of 4.85, 2 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]-1-(1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 171789568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).