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

C16H21N3O2 — CID 723236

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1ccc([C@@H](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/t13-/m1/s1
InChIKeyLFOWTYBMWJIUEH-CYBMUJFWSA-N
MW287.36 g/mol
LogP3.13
Rot. Bonds4

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

(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 723236) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID723236
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1ccc([C@@H](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/t13-/m1/s1
InChIKeyLFOWTYBMWJIUEH-CYBMUJFWSA-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

2-(2-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 2990922
2-(4-bromophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 2988957
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
(2R)-2-(furan-2-yl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 7324124
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 759963
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 25407358
(2R)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 6552304
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(3,4-dimethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 13439664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 723236) is (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is COc1ccc([C@@H](C#N)N2N=C(C)CC2(C)C)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is LFOWTYBMWJIUEH-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
(2S)-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 (2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 723236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).