5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile

C15H18N4 — CID 100762712

IUPAC5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile
SMILESCC[C@H](C)n1nc(Cc2ccccc2)c(C#N)c1N
InChIInChI=1S/C15H18N4/c1-3-11(2)19-15(17)13(10-16)14(18-19)9-12-7-5-4-6-8-12/h4-8,11H,3,9,17H2,1-2H3/t11-/m0/s1
InChIKeyFGEHSJWJADHVEB-NSHDSACASA-N
MW254.34 g/mol
LogP2.90
Rot. Bonds4

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

5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile (PubChem CID 100762712) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile
PubChem CID100762712
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile
SMILESCC[C@H](C)n1nc(Cc2ccccc2)c(C#N)c1N
InChIInChI=1S/C15H18N4/c1-3-11(2)19-15(17)13(10-16)14(18-19)9-12-7-5-4-6-8-12/h4-8,11H,3,9,17H2,1-2H3/t11-/m0/s1
InChIKeyFGEHSJWJADHVEB-NSHDSACASA-N
XLogP2.90
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 133190163
5-amino-3-[(3-methylphenyl)methyl]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762285
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
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-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
5-amino-3-(methoxymethyl)-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762264
5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile
CID 102796156
4-amino-6-benzyl-2-ethoxypyridine-3-carbonitrile
CID 70924925
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
CID 100763466

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile (CID 100762712) is 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile is CC[C@H](C)n1nc(Cc2ccccc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile?
The InChIKey is FGEHSJWJADHVEB-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4/c1-3-11(2)19-15(17)13(10-16)14(18-19)9-12-7-5-4-6-8-12/h4-8,11H,3,9,17H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile?
5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100762712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).