1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine

C13H14ClFN4 — CID 163220698

IUPAC1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine
SMILESC=N/C(=C\C)c1c(Cl)c(F)c(C(C)N)c2[nH]ncc12
InChIInChI=1S/C13H14ClFN4/c1-4-8(17-3)10-7-5-18-19-13(7)9(6(2)16)12(15)11(10)14/h4-6H,3,16H2,1-2H3,(H,18,19)/b8-4-
InChIKeyFTIPATYHJIDNSX-YWEYNIOJSA-N
MW280.73 g/mol
LogP3.44
Rot. Bonds3

About 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine

1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine (PubChem CID 163220698) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine
PubChem CID163220698
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine
SMILESC=N/C(=C\C)c1c(Cl)c(F)c(C(C)N)c2[nH]ncc12
InChIInChI=1S/C13H14ClFN4/c1-4-8(17-3)10-7-5-18-19-13(7)9(6(2)16)12(15)11(10)14/h4-6H,3,16H2,1-2H3,(H,18,19)/b8-4-
InChIKeyFTIPATYHJIDNSX-YWEYNIOJSA-N
XLogP3.44
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine?
The IUPAC name of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine (CID 163220698) is 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine.
What is the SMILES notation for 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine?
The canonical SMILES for 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine is C=N/C(=C\C)c1c(Cl)c(F)c(C(C)N)c2[nH]ncc12.
What is the InChIKey of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine?
The InChIKey is FTIPATYHJIDNSX-YWEYNIOJSA-N. The full InChI is InChI=1S/C13H14ClFN4/c1-4-8(17-3)10-7-5-18-19-13(7)9(6(2)16)12(15)11(10)14/h4-6H,3,16H2,1-2H3,(H,18,19)/b8-4-.
What are the key properties of 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine?
1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine has a molecular weight of 280.73 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-fluoro-4-[(Z)-1-(methylideneamino)prop-1-enyl]-1H-indazol-7-yl]ethanamine is sourced from PubChem (CID 163220698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).