2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile

C15H13F3N4 — CID 167911684

IUPAC2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cnn(C(F)(F)F)c2)ccc1C1CC1
InChIInChI=1S/C15H13F3N4/c16-15(17,18)22-9-10(8-21-22)7-20-13-3-4-14(11-1-2-11)12(5-13)6-19/h3-5,8-9,11,20H,1-2,7H2
InChIKeyROIXTUJYXLOLRS-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.72
Rot. Bonds4

About 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile

2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile (PubChem CID 167911684) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile
PubChem CID167911684
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cnn(C(F)(F)F)c2)ccc1C1CC1
InChIInChI=1S/C15H13F3N4/c16-15(17,18)22-9-10(8-21-22)7-20-13-3-4-14(11-1-2-11)12(5-13)6-19/h3-5,8-9,11,20H,1-2,7H2
InChIKeyROIXTUJYXLOLRS-UHFFFAOYSA-N
XLogP3.72
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile?
The IUPAC name of 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile (CID 167911684) is 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile?
The canonical SMILES for 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile is N#Cc1cc(NCc2cnn(C(F)(F)F)c2)ccc1C1CC1.
What is the InChIKey of 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile?
The InChIKey is ROIXTUJYXLOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c16-15(17,18)22-9-10(8-21-22)7-20-13-3-4-14(11-1-2-11)12(5-13)6-19/h3-5,8-9,11,20H,1-2,7H2.
What are the key properties of 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile?
2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile has a molecular weight of 306.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[[1-(trifluoromethyl)pyrazol-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 167911684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).