5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile

C15H17FN4 — CID 133190163

IUPAC5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(Cc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C15H17FN4/c1-3-10(2)20-15(18)13(9-17)14(19-20)8-11-4-6-12(16)7-5-11/h4-7,10H,3,8,18H2,1-2H3
InChIKeyKDSNBORDMUZDAR-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.04
Rot. Bonds4

About 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile

5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 133190163) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID133190163
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(Cc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C15H17FN4/c1-3-10(2)20-15(18)13(9-17)14(19-20)8-11-4-6-12(16)7-5-11/h4-7,10H,3,8,18H2,1-2H3
InChIKeyKDSNBORDMUZDAR-UHFFFAOYSA-N
XLogP3.04
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile
CID 100762712
5-amino-3-[(4-fluorophenyl)methoxy]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762355
5-amino-3-[(3-methylphenyl)methyl]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762285
5-amino-1-butan-2-yl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796158
5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762004
5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
CID 100762129
5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102796157
5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile
CID 102796156
5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 71606262
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
5-amino-3-(methoxymethyl)-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762264
5-amino-3-(cyanomethyl)-1-(4-fluorophenyl)pyrazole-4-carbonitrile
CID 2444887

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile (CID 133190163) is 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile is CCC(C)n1nc(Cc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is KDSNBORDMUZDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-3-10(2)20-15(18)13(9-17)14(19-20)8-11-4-6-12(16)7-5-11/h4-7,10H,3,8,18H2,1-2H3.
What are the key properties of 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 133190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).