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

C13H15F3N4O — CID 66015577

IUPAC3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
SMILESCCc1nn(C)c(Nc2ccc(OC(F)(F)F)cc2)c1N
InChIInChI=1S/C13H15F3N4O/c1-3-10-11(17)12(20(2)19-10)18-8-4-6-9(7-5-8)21-13(14,15)16/h4-7,18H,3,17H2,1-2H3
InChIKeySUUJKNWRUOYFGQ-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.21
Rot. Bonds4

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

3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine (PubChem CID 66015577) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
PubChem CID66015577
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
SMILESCCc1nn(C)c(Nc2ccc(OC(F)(F)F)cc2)c1N
InChIInChI=1S/C13H15F3N4O/c1-3-10-11(17)12(20(2)19-10)18-8-4-6-9(7-5-8)21-13(14,15)16/h4-7,18H,3,17H2,1-2H3
InChIKeySUUJKNWRUOYFGQ-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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Related Compounds

1-methyl-5-N-(4-propan-2-yloxyphenyl)-3-propylpyrazole-4,5-diamine
CID 66019039
5-N-(4-fluorophenyl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66018841
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 59241608
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
5-N-(5-chloro-2-methylphenyl)-3-ethyl-1-methylpyrazole-4,5-diamine
CID 66014175
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
3-ethyl-5-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-4,5-diamine
CID 66016747
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
2-[(4-amino-3-ethyl-1-methylpyrazol-5-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107845380
4-N-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19144115
3-ethyl-1-methyl-5-N-[(4-methylphenyl)methyl]pyrazole-4,5-diamine
CID 66014364

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The IUPAC name of 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine (CID 66015577) is 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine.
What is the SMILES notation for 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The canonical SMILES for 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine is CCc1nn(C)c(Nc2ccc(OC(F)(F)F)cc2)c1N.
What is the InChIKey of 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The InChIKey is SUUJKNWRUOYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-3-10-11(17)12(20(2)19-10)18-8-4-6-9(7-5-8)21-13(14,15)16/h4-7,18H,3,17H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-5-N-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
3-ethyl-1-methyl-5-N-[4-(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-[4-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine is sourced from PubChem (CID 66015577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).