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

C20H13ClF3N5 — CID 3666646

IUPAC3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(Cl)cc2)cc1-n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H13ClF3N5/c21-14-8-6-13(7-9-14)16-12-18(28(27-16)11-3-10-25)29-17-5-2-1-4-15(17)26-19(29)20(22,23)24/h1-2,4-9,12H,3,11H2
InChIKeyRDRHGGYFYFIHCZ-UHFFFAOYSA-N
MW415.81 g/mol
LogP5.47
Rot. Bonds4

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

3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile (PubChem CID 3666646) has the molecular formula C20H13ClF3N5 and a molecular weight of 415.81 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
PubChem CID3666646
Molecular FormulaC20H13ClF3N5
Molecular Weight415.81 g/mol
Exact Mass415.08
IUPAC Name3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2ccc(Cl)cc2)cc1-n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H13ClF3N5/c21-14-8-6-13(7-9-14)16-12-18(28(27-16)11-3-10-25)29-17-5-2-1-4-15(17)26-19(29)20(22,23)24/h1-2,4-9,12H,3,11H2
InChIKeyRDRHGGYFYFIHCZ-UHFFFAOYSA-N
XLogP5.47
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile (CID 3666646) is 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile is N#CCCn1nc(-c2ccc(Cl)cc2)cc1-n1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is RDRHGGYFYFIHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5/c21-14-8-6-13(7-9-14)16-12-18(28(27-16)11-3-10-25)29-17-5-2-1-4-15(17)26-19(29)20(22,23)24/h1-2,4-9,12H,3,11H2.
What are the key properties of 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile?
3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 415.81 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 3666646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).