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

C12H13F3N4O — CID 43554198

IUPAC1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
SMILESCc1nn(C)c(Nc2cccc(OC(F)(F)F)c2)c1N
InChIInChI=1S/C12H13F3N4O/c1-7-10(16)11(19(2)18-7)17-8-4-3-5-9(6-8)20-12(13,14)15/h3-6,17H,16H2,1-2H3
InChIKeyOWCHUIWBPROPBQ-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.95
Rot. Bonds3

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

1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine (PubChem CID 43554198) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
PubChem CID43554198
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine
SMILESCc1nn(C)c(Nc2cccc(OC(F)(F)F)c2)c1N
InChIInChI=1S/C12H13F3N4O/c1-7-10(16)11(19(2)18-7)17-8-4-3-5-9(6-8)20-12(13,14)15/h3-6,17H,16H2,1-2H3
InChIKeyOWCHUIWBPROPBQ-UHFFFAOYSA-N
XLogP2.95
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3-methoxyphenyl)piperazino]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3622381
5-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 998957
4-(3-methoxyphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 1000467
(4Z)-4-{2-[2-(difluoromethoxy)phenyl]hydrazinylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-imine
CID 3671188
US10071988, Example 101
CID 130309458
3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-amine
CID 706388
1-[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]-3-(3-methoxyphenyl)urea
CID 35521178
1-(2-Cyclopentyl-5-methylpyrazol-3-yl)-3-(3-methoxyphenyl)urea
CID 39854121
2-[3-(difluoromethoxy)-2-methylanilino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 71973361
N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 743055
N-(3-methoxyphenyl)-2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetamide
CID 20951616
2-[4-[Chloro(difluoro)methoxy]phenyl]-5-methylpyrazol-3-amine
CID 674107

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The IUPAC name of 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine (CID 43554198) is 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The canonical SMILES for 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine is Cc1nn(C)c(Nc2cccc(OC(F)(F)F)c2)c1N.
What is the InChIKey of 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
The InChIKey is OWCHUIWBPROPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-7-10(16)11(19(2)18-7)17-8-4-3-5-9(6-8)20-12(13,14)15/h3-6,17H,16H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine?
1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine has a molecular weight of 286.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-N-[3-(trifluoromethoxy)phenyl]pyrazole-4,5-diamine is sourced from PubChem (CID 43554198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).