4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile

C15H17FN4 — CID 95295576

IUPAC4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile
SMILESCc1cnn(C[C@H](C)NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H17FN4/c1-11-7-19-20(9-11)10-12(2)18-8-14-5-13(6-17)3-4-15(14)16/h3-5,7,9,12,18H,8,10H2,1-2H3/t12-/m0/s1
InChIKeySJLAVTSXCHBQPB-LBPRGKRZSA-N
MW272.33 g/mol
LogP2.38
Rot. Bonds5

About 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile

4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile (PubChem CID 95295576) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile
PubChem CID95295576
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile
SMILESCc1cnn(C[C@H](C)NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H17FN4/c1-11-7-19-20(9-11)10-12(2)18-8-14-5-13(6-17)3-4-15(14)16/h3-5,7,9,12,18H,8,10H2,1-2H3/t12-/m0/s1
InChIKeySJLAVTSXCHBQPB-LBPRGKRZSA-N
XLogP2.38
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(5-fluoroquinolin-8-yl)methyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
CID 95608969
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
(2R)-N-[(5-methylfuran-2-yl)methyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
CID 95287009
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
N-[[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107456506
3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
CID 104586862
(2R)-1-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 95293127

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile (CID 95295576) is 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile is Cc1cnn(C[C@H](C)NCc2cc(C#N)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile?
The InChIKey is SJLAVTSXCHBQPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17FN4/c1-11-7-19-20(9-11)10-12(2)18-8-14-5-13(6-17)3-4-15(14)16/h3-5,7,9,12,18H,8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile?
4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 95295576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).