3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile

C21H16F3N5O — CID 2999471

IUPAC3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2cc(-n3c(C(F)(F)F)nc4ccccc43)n(CCC#N)n2)cc1
InChIInChI=1S/C21H16F3N5O/c1-30-15-9-7-14(8-10-15)17-13-19(28(27-17)12-4-11-25)29-18-6-3-2-5-16(18)26-20(29)21(22,23)24/h2-3,5-10,13H,4,12H2,1H3
InChIKeyRMFPYINSBAONBA-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.83
Rot. Bonds5

About 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile

3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile (PubChem CID 2999471) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
PubChem CID2999471
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2cc(-n3c(C(F)(F)F)nc4ccccc43)n(CCC#N)n2)cc1
InChIInChI=1S/C21H16F3N5O/c1-30-15-9-7-14(8-10-15)17-13-19(28(27-17)12-4-11-25)29-18-6-3-2-5-16(18)26-20(29)21(22,23)24/h2-3,5-10,13H,4,12H2,1H3
InChIKeyRMFPYINSBAONBA-UHFFFAOYSA-N
XLogP4.83
TPSA68.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile (CID 2999471) is 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile is COc1ccc(-c2cc(-n3c(C(F)(F)F)nc4ccccc43)n(CCC#N)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is RMFPYINSBAONBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-30-15-9-7-14(8-10-15)17-13-19(28(27-17)12-4-11-25)29-18-6-3-2-5-16(18)26-20(29)21(22,23)24/h2-3,5-10,13H,4,12H2,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 411.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2999471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).