2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

C16H21N3O2 — CID 3149918

IUPAC2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1OC
InChIInChI=1S/C16H21N3O2/c1-11-9-16(2,3)19(18-11)13(10-17)12-6-7-14(20-4)15(8-12)21-5/h6-8,13H,9H2,1-5H3
InChIKeyLFOWTYBMWJIUEH-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.13
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 3149918) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID3149918
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1OC
InChIInChI=1S/C16H21N3O2/c1-11-9-16(2,3)19(18-11)13(10-17)12-6-7-14(20-4)15(8-12)21-5/h6-8,13H,9H2,1-5H3
InChIKeyLFOWTYBMWJIUEH-UHFFFAOYSA-N
XLogP3.13
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Methoxyphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 589636
(4-Methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 589746
1-(5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11580635
(4-hydroxy-3-methoxyphenyl)(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 3149917
(3,4-Dimethoxyphenyl)(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 600721
(3,4-dimethoxyphenyl)(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 3149919
(4-methoxyphenyl)[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]acetonitrile
CID 4235926
Acetonitrile, (3,4-dimethoxyphenyl)(dimethylamino)-
CID 37802
Azepan-1-yl-(3,4-dimethoxy-phenyl)-acetonitrile
CID 650815
2-[3,4-bis(methyloxy)phenyl]-4-ethyl-5,5-dimethyl-2,5-dihydro-1H-imidazol-1-ol
CID 2843837
(4-Methoxy-phenyl)-(3,5,5-trimethyl-4,5-dihydro-pyrazol-1-yl)-acetonitrile
CID 589767
5-(3,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde
CID 2925646

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 3149918) is 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is LFOWTYBMWJIUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-9-16(2,3)19(18-11)13(10-17)12-6-7-14(20-4)15(8-12)21-5/h6-8,13H,9H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 287.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 3149918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).