4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile

C17H22N4 — CID 94193768

IUPAC4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
SMILESCc1cc(C)n(C[C@H](C)CNCc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H22N4/c1-13(12-21-15(3)8-14(2)20-21)10-19-11-17-6-4-16(9-18)5-7-17/h4-8,13,19H,10-12H2,1-3H3/t13-/m1/s1
InChIKeyHOFSXOZPMDULHP-CYBMUJFWSA-N
MW282.39 g/mol
LogP2.80
Rot. Bonds6

About 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile

4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile (PubChem CID 94193768) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
PubChem CID94193768
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
SMILESCc1cc(C)n(C[C@H](C)CNCc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H22N4/c1-13(12-21-15(3)8-14(2)20-21)10-19-11-17-6-4-16(9-18)5-7-17/h4-8,13,19H,10-12H2,1-3H3/t13-/m1/s1
InChIKeyHOFSXOZPMDULHP-CYBMUJFWSA-N
XLogP2.80
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile (CID 94193768) is 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile is Cc1cc(C)n(C[C@H](C)CNCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
The InChIKey is HOFSXOZPMDULHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4/c1-13(12-21-15(3)8-14(2)20-21)10-19-11-17-6-4-16(9-18)5-7-17/h4-8,13,19H,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 94193768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).