3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H8ClFN8 — CID 169345386

IUPAC3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)ccc1-n1cc(Cl)cn1)c1nn[nH]n1
InChIInChI=1S/C13H8ClFN8/c14-9-6-18-23(7-9)12-2-1-10(15)3-11(12)17-5-8(4-16)13-19-21-22-20-13/h1-3,5-7,17H,(H,19,20,21,22)
InChIKeyZPCCYADCSGYPEJ-UHFFFAOYSA-N
MW330.71 g/mol
LogP2.15
Rot. Bonds4

About 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345386) has the molecular formula C13H8ClFN8 and a molecular weight of 330.71 g/mol. Its IUPAC name is 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345386
Molecular FormulaC13H8ClFN8
Molecular Weight330.71 g/mol
Exact Mass330.05
IUPAC Name3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)ccc1-n1cc(Cl)cn1)c1nn[nH]n1
InChIInChI=1S/C13H8ClFN8/c14-9-6-18-23(7-9)12-2-1-10(15)3-11(12)17-5-8(4-16)13-19-21-22-20-13/h1-3,5-7,17H,(H,19,20,21,22)
InChIKeyZPCCYADCSGYPEJ-UHFFFAOYSA-N
XLogP2.15
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.71
LogP ≤ 52.15
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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Related Compounds

3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344120
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343173
2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169346124
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345933
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345431
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345386) is 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(F)ccc1-n1cc(Cl)cn1)c1nn[nH]n1.
What is the InChIKey of 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZPCCYADCSGYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN8/c14-9-6-18-23(7-9)12-2-1-10(15)3-11(12)17-5-8(4-16)13-19-21-22-20-13/h1-3,5-7,17H,(H,19,20,21,22).
What are the key properties of 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 330.71 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).