2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile

C22H20N4O2 — CID 1114071

IUPAC2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile
SMILESCOc1ccc([C@@H](C(C#N)C#N)[C@@H]2C(=O)N(Cc3ccccc3)N=C2C)cc1
InChIInChI=1S/C22H20N4O2/c1-15-20(22(27)26(25-15)14-16-6-4-3-5-7-16)21(18(12-23)13-24)17-8-10-19(28-2)11-9-17/h3-11,18,20-21H,14H2,1-2H3/t20-,21+/m1/s1
InChIKeyZGSADVBBLAYEOQ-RTWAWAEBSA-N
MW372.43 g/mol
LogP3.48
Rot. Bonds6

About 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile

2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile (PubChem CID 1114071) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile
PubChem CID1114071
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile
SMILESCOc1ccc([C@@H](C(C#N)C#N)[C@@H]2C(=O)N(Cc3ccccc3)N=C2C)cc1
InChIInChI=1S/C22H20N4O2/c1-15-20(22(27)26(25-15)14-16-6-4-3-5-7-16)21(18(12-23)13-24)17-8-10-19(28-2)11-9-17/h3-11,18,20-21H,14H2,1-2H3/t20-,21+/m1/s1
InChIKeyZGSADVBBLAYEOQ-RTWAWAEBSA-N
XLogP3.48
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile
CID 1114091
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
CID 116817716
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
(2S)-2-(4-methoxyphenyl)-2-(2-phenylethylamino)acetonitrile
CID 28699549
2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile
CID 53257007
(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 6968452
(2R)-2-(4-methoxyphenoxy)-2-phenylacetonitrile
CID 174733563
(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 102080275
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
2-[(4-methoxyphenyl)-triethylsilylmethyl]propanedinitrile
CID 166636969
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile (CID 1114071) is 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile is COc1ccc([C@@H](C(C#N)C#N)[C@@H]2C(=O)N(Cc3ccccc3)N=C2C)cc1.
What is the InChIKey of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile?
The InChIKey is ZGSADVBBLAYEOQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15-20(22(27)26(25-15)14-16-6-4-3-5-7-16)21(18(12-23)13-24)17-8-10-19(28-2)11-9-17/h3-11,18,20-21H,14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile?
2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile has a molecular weight of 372.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile is sourced from PubChem (CID 1114071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).