3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H14ClF3N8 — CID 169345395

IUPAC3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1)c1nn[nH]n1
InChIInChI=1S/C18H14ClF3N8/c19-13-7-11(24-9-10(8-23)17-25-28-29-26-17)5-6-15(13)30-14-4-2-1-3-12(14)16(27-30)18(20,21)22/h5-7,9,24H,1-4H2,(H,25,26,28,29)
InChIKeyCHCRUROJBNPUOW-UHFFFAOYSA-N
MW434.81 g/mol
LogP3.91
Rot. Bonds4

About 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345395) has the molecular formula C18H14ClF3N8 and a molecular weight of 434.81 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345395
Molecular FormulaC18H14ClF3N8
Molecular Weight434.81 g/mol
Exact Mass434.10
IUPAC Name3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1)c1nn[nH]n1
InChIInChI=1S/C18H14ClF3N8/c19-13-7-11(24-9-10(8-23)17-25-28-29-26-17)5-6-15(13)30-14-4-2-1-3-12(14)16(27-30)18(20,21)22/h5-7,9,24H,1-4H2,(H,25,26,28,29)
InChIKeyCHCRUROJBNPUOW-UHFFFAOYSA-N
XLogP3.91
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345395) is 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(Cl)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is CHCRUROJBNPUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N8/c19-13-7-11(24-9-10(8-23)17-25-28-29-26-17)5-6-15(13)30-14-4-2-1-3-12(14)16(27-30)18(20,21)22/h5-7,9,24H,1-4H2,(H,25,26,28,29).
What are the key properties of 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 434.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).