1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine

C13H15F3N4 — CID 43554040

IUPAC1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine
SMILESCc1nn(C)c(NCc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H15F3N4/c1-8-11(17)12(20(2)19-8)18-7-9-4-3-5-10(6-9)13(14,15)16/h3-6,18H,7,17H2,1-2H3
InChIKeyKRSYXKIEEORORX-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.94
Rot. Bonds3

About 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine

1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine (PubChem CID 43554040) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine
PubChem CID43554040
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine
SMILESCc1nn(C)c(NCc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C13H15F3N4/c1-8-11(17)12(20(2)19-8)18-7-9-4-3-5-10(6-9)13(14,15)16/h3-6,18H,7,17H2,1-2H3
InChIKeyKRSYXKIEEORORX-UHFFFAOYSA-N
XLogP2.94
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine?
The IUPAC name of 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine (CID 43554040) is 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine?
The canonical SMILES for 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine is Cc1nn(C)c(NCc2cccc(C(F)(F)F)c2)c1N.
What is the InChIKey of 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine?
The InChIKey is KRSYXKIEEORORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-8-11(17)12(20(2)19-8)18-7-9-4-3-5-10(6-9)13(14,15)16/h3-6,18H,7,17H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine?
1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine has a molecular weight of 284.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine is sourced from PubChem (CID 43554040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).