2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile

C16H20N4 — CID 95613985

IUPAC2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
SMILESCc1cnn([C@@H](C)[C@H](C)NCc2ccccc2C#N)c1
InChIInChI=1S/C16H20N4/c1-12-9-19-20(11-12)14(3)13(2)18-10-16-7-5-4-6-15(16)8-17/h4-7,9,11,13-14,18H,10H2,1-3H3/t13-,14-/m0/s1
InChIKeyGICKSQYWRBHOLY-KBPBESRZSA-N
MW268.36 g/mol
LogP2.80
Rot. Bonds5

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

2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile (PubChem CID 95613985) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
PubChem CID95613985
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
SMILESCc1cnn([C@@H](C)[C@H](C)NCc2ccccc2C#N)c1
InChIInChI=1S/C16H20N4/c1-12-9-19-20(11-12)14(3)13(2)18-10-16-7-5-4-6-15(16)8-17/h4-7,9,11,13-14,18H,10H2,1-3H3/t13-,14-/m0/s1
InChIKeyGICKSQYWRBHOLY-KBPBESRZSA-N
XLogP2.80
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613977
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613953
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613951
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-morpholin-4-ylphenyl)methyl]butan-2-amine
CID 95287846
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 95286276
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
N,N-dimethyl-2-[2-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]phenoxy]acetamide
CID 95290313
(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95759659
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide
CID 95287606
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 95288392
6-methyl-2-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]pyridin-3-ol
CID 95298588

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile (CID 95613985) is 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile is Cc1cnn([C@@H](C)[C@H](C)NCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
The InChIKey is GICKSQYWRBHOLY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N4/c1-12-9-19-20(11-12)14(3)13(2)18-10-16-7-5-4-6-15(16)8-17/h4-7,9,11,13-14,18H,10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile?
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 95613985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).