3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine

C13H15F3N4O — CID 66016959

IUPAC3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
SMILESCCc1nn(C)c(Nc2cccc(OC(F)(F)F)c2)c1N
InChIInChI=1S/C13H15F3N4O/c1-3-10-11(17)12(20(2)19-10)18-8-5-4-6-9(7-8)21-13(14,15)16/h4-7,18H,3,17H2,1-2H3
InChIKeyCQKRVHQETZDRPB-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.21
Rot. Bonds4

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

3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine (PubChem CID 66016959) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
PubChem CID66016959
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
SMILESCCc1nn(C)c(Nc2cccc(OC(F)(F)F)c2)c1N
InChIInChI=1S/C13H15F3N4O/c1-3-10-11(17)12(20(2)19-10)18-8-5-4-6-9(7-8)21-13(14,15)16/h4-7,18H,3,17H2,1-2H3
InChIKeyCQKRVHQETZDRPB-UHFFFAOYSA-N
XLogP3.21
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The IUPAC name of 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine (CID 66016959) is 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine.
What is the SMILES notation for 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The canonical SMILES for 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine is CCc1nn(C)c(Nc2cccc(OC(F)(F)F)c2)c1N.
What is the InChIKey of 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The InChIKey is CQKRVHQETZDRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-3-10-11(17)12(20(2)19-10)18-8-5-4-6-9(7-8)21-13(14,15)16/h4-7,18H,3,17H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine has a molecular weight of 300.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine is sourced from PubChem (CID 66016959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).