3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile

C15H15FN6 — CID 71862591

IUPAC3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile
SMILESCN(CCCc1[nH]nc(N)c1C#N)c1ccc(C#N)cc1F
InChIInChI=1S/C15H15FN6/c1-22(14-5-4-10(8-17)7-12(14)16)6-2-3-13-11(9-18)15(19)21-20-13/h4-5,7H,2-3,6H2,1H3,(H3,19,20,21)
InChIKeyCCHRGUMRAMYKBC-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.94
Rot. Bonds5

About 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile (PubChem CID 71862591) has the molecular formula C15H15FN6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile
PubChem CID71862591
Molecular FormulaC15H15FN6
Molecular Weight298.33 g/mol
Exact Mass298.13
IUPAC Name3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile
SMILESCN(CCCc1[nH]nc(N)c1C#N)c1ccc(C#N)cc1F
InChIInChI=1S/C15H15FN6/c1-22(14-5-4-10(8-17)7-12(14)16)6-2-3-13-11(9-18)15(19)21-20-13/h4-5,7H,2-3,6H2,1H3,(H3,19,20,21)
InChIKeyCCHRGUMRAMYKBC-UHFFFAOYSA-N
XLogP1.94
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
CID 133466154
5-[3-(2-acetyl-3-fluoro-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
CID 71924561
3-amino-5-[3-[(7-fluoroquinolin-2-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile
CID 71862590
3-amino-5-[3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 166223491
3-amino-5-[3-[(6-methoxypyrazin-2-yl)-methylamino]propyl]-1H-pyrazole-4-carbonitrile
CID 71922431
3-amino-5-[3-[3-hydroxypropyl(methyl)amino]propyl]-1H-pyrazole-4-carbonitrile
CID 110881537
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
CID 66182913
3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79719509

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile (CID 71862591) is 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile is CN(CCCc1[nH]nc(N)c1C#N)c1ccc(C#N)cc1F.
What is the InChIKey of 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is CCHRGUMRAMYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6/c1-22(14-5-4-10(8-17)7-12(14)16)6-2-3-13-11(9-18)15(19)21-20-13/h4-5,7H,2-3,6H2,1H3,(H3,19,20,21).
What are the key properties of 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 298.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(4-cyano-2-fluoro-N-methylanilino)propyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71862591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).