4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine

C18H13F6N3O — CID 100561144

IUPAC4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(-c3cccc(C(F)(F)F)c3)c2N)cc1
InChIInChI=1S/C18H13F6N3O/c1-28-13-7-5-10(6-8-13)14-15(18(22,23)24)26-27(16(14)25)12-4-2-3-11(9-12)17(19,20)21/h2-9H,25H2,1H3
InChIKeyLBLCGYRUKMXEQW-UHFFFAOYSA-N
MW401.31 g/mol
LogP5.17
Rot. Bonds3

About 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine

4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine (PubChem CID 100561144) has the molecular formula C18H13F6N3O and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
PubChem CID100561144
Molecular FormulaC18H13F6N3O
Molecular Weight401.31 g/mol
Exact Mass401.10
IUPAC Name4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESCOc1ccc(-c2c(C(F)(F)F)nn(-c3cccc(C(F)(F)F)c3)c2N)cc1
InChIInChI=1S/C18H13F6N3O/c1-28-13-7-5-10(6-8-13)14-15(18(22,23)24)26-27(16(14)25)12-4-2-3-11(9-12)17(19,20)21/h2-9H,25H2,1H3
InChIKeyLBLCGYRUKMXEQW-UHFFFAOYSA-N
XLogP5.17
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 100561206
4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100561110
4-(3-bromophenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 100560928
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
4-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 172842617
5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
CID 2053193
1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 171789512
1-(3-methoxypyrazin-2-yl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-amine
CID 58119482
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 51362120
4-(4-bromophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100560964
4-(2,6-dichlorophenyl)-1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100560803
1-(4-chlorophenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-5-amine
CID 71384169

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
The IUPAC name of 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine (CID 100561144) is 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine is COc1ccc(-c2c(C(F)(F)F)nn(-c3cccc(C(F)(F)F)c3)c2N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
The InChIKey is LBLCGYRUKMXEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O/c1-28-13-7-5-10(6-8-13)14-15(18(22,23)24)26-27(16(14)25)12-4-2-3-11(9-12)17(19,20)21/h2-9H,25H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine has a molecular weight of 401.31 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 100561144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).