(2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

C16H22N4 — CID 7327832

IUPAC(2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN([C@@H](C#N)c2ccc(N(C)C)cc2)C(C)(C)C1
InChIInChI=1S/C16H22N4/c1-12-10-16(2,3)20(18-12)15(11-17)13-6-8-14(9-7-13)19(4)5/h6-9,15H,10H2,1-5H3/t15-/m0/s1
InChIKeyHHCHDTVHWLESFJ-HNNXBMFYSA-N
MW270.38 g/mol
LogP3.18
Rot. Bonds3

About (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

(2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 7327832) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID7327832
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name(2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN([C@@H](C#N)c2ccc(N(C)C)cc2)C(C)(C)C1
InChIInChI=1S/C16H22N4/c1-12-10-16(2,3)20(18-12)15(11-17)13-6-8-14(9-7-13)19(4)5/h6-9,15H,10H2,1-5H3/t15-/m0/s1
InChIKeyHHCHDTVHWLESFJ-HNNXBMFYSA-N
XLogP3.18
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 7327832) is (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is CC1=NN([C@@H](C#N)c2ccc(N(C)C)cc2)C(C)(C)C1.
What is the InChIKey of (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is HHCHDTVHWLESFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12-10-16(2,3)20(18-12)15(11-17)13-6-8-14(9-7-13)19(4)5/h6-9,15H,10H2,1-5H3/t15-/m0/s1.
What are the key properties of (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
(2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(dimethylamino)phenyl]-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 7327832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).