3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

C22H17F4N5O3 — CID 67285051

IUPAC3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESCOc1cc(-c2nc3c(C#N)c[nH]n3c2Nc2ccc(F)c(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C22H17F4N5O3/c1-32-16-6-11(7-17(33-2)19(16)34-3)18-21(31-20(30-18)12(9-27)10-28-31)29-13-4-5-15(23)14(8-13)22(24,25)26/h4-8,10,28-29H,1-3H3
InChIKeyHOELXHQLCYVEEY-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.13
Rot. Bonds6

About 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile

3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (PubChem CID 67285051) has the molecular formula C22H17F4N5O3 and a molecular weight of 475.40 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
PubChem CID67285051
Molecular FormulaC22H17F4N5O3
Molecular Weight475.40 g/mol
Exact Mass475.13
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
SMILESCOc1cc(-c2nc3c(C#N)c[nH]n3c2Nc2ccc(F)c(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C22H17F4N5O3/c1-32-16-6-11(7-17(33-2)19(16)34-3)18-21(31-20(30-18)12(9-27)10-28-31)29-13-4-5-15(23)14(8-13)22(24,25)26/h4-8,10,28-29H,1-3H3
InChIKeyHOELXHQLCYVEEY-UHFFFAOYSA-N
XLogP5.13
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile (CID 67285051) is 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is COc1cc(-c2nc3c(C#N)c[nH]n3c2Nc2ccc(F)c(C(F)(F)F)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
The InChIKey is HOELXHQLCYVEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O3/c1-32-16-6-11(7-17(33-2)19(16)34-3)18-21(31-20(30-18)12(9-27)10-28-31)29-13-4-5-15(23)14(8-13)22(24,25)26/h4-8,10,28-29H,1-3H3.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile?
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile has a molecular weight of 475.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)anilino]-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazole-7-carbonitrile is sourced from PubChem (CID 67285051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).