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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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).