2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile

C24H26N4O2 — CID 134951617

IUPAC2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile
SMILESCC[C@@H](CC(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12)C(C#N)C#N
InChIInChI=1S/C24H26N4O2/c1-4-17(20(14-25)15-26)12-22(29)28-23(30)13-24(2,3)27(28)16-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,17,20H,4,12-13,16H2,1-3H3/t17-/m0/s1
InChIKeyCBGLMNZMLHBPGS-KRWDZBQOSA-N
MW402.50 g/mol
LogP4.17
Rot. Bonds6

About 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile

2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile (PubChem CID 134951617) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile
PubChem CID134951617
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile
SMILESCC[C@@H](CC(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12)C(C#N)C#N
InChIInChI=1S/C24H26N4O2/c1-4-17(20(14-25)15-26)12-22(29)28-23(30)13-24(2,3)27(28)16-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,17,20H,4,12-13,16H2,1-3H3/t17-/m0/s1
InChIKeyCBGLMNZMLHBPGS-KRWDZBQOSA-N
XLogP4.17
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile
CID 134951620
5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one
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(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one
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1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 67588371
3-amino-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119834694
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
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azane;1-ethylnaphthalene
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1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 30639631
2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile
CID 34902193

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile?
The IUPAC name of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile (CID 134951617) is 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile.
What is the SMILES notation for 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile?
The canonical SMILES for 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile is CC[C@@H](CC(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12)C(C#N)C#N.
What is the InChIKey of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile?
The InChIKey is CBGLMNZMLHBPGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-17(20(14-25)15-26)12-22(29)28-23(30)13-24(2,3)27(28)16-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,17,20H,4,12-13,16H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile?
2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile has a molecular weight of 402.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile is sourced from PubChem (CID 134951617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).