1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine

C19H14BrF5N4 — CID 89186152

IUPAC1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine
SMILESC=C(Nc1ccc(F)cc1F)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H14BrF5N4/c1-10(26-15-8-7-13(21)9-14(15)22)27-18-16(11-3-5-12(20)6-4-11)17(19(23,24)25)28-29(18)2/h3-9,26-27H,1H2,2H3
InChIKeyOHEKIXXNATXSEB-UHFFFAOYSA-N
MW473.24 g/mol
LogP6.14
Rot. Bonds5

About 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine

1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine (PubChem CID 89186152) has the molecular formula C19H14BrF5N4 and a molecular weight of 473.24 g/mol. Its IUPAC name is 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine
PubChem CID89186152
Molecular FormulaC19H14BrF5N4
Molecular Weight473.24 g/mol
Exact Mass472.03
IUPAC Name1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine
SMILESC=C(Nc1ccc(F)cc1F)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H14BrF5N4/c1-10(26-15-8-7-13(21)9-14(15)22)27-18-16(11-3-5-12(20)6-4-11)17(19(23,24)25)28-29(18)2/h3-9,26-27H,1H2,2H3
InChIKeyOHEKIXXNATXSEB-UHFFFAOYSA-N
XLogP6.14
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.24
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine?
The IUPAC name of 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine (CID 89186152) is 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine?
The canonical SMILES for 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine is C=C(Nc1ccc(F)cc1F)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C.
What is the InChIKey of 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine?
The InChIKey is OHEKIXXNATXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF5N4/c1-10(26-15-8-7-13(21)9-14(15)22)27-18-16(11-3-5-12(20)6-4-11)17(19(23,24)25)28-29(18)2/h3-9,26-27H,1H2,2H3.
What are the key properties of 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine?
1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine has a molecular weight of 473.24 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-N-(2,4-difluorophenyl)ethene-1,1-diamine is sourced from PubChem (CID 89186152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).