3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile

C26H31N5O — CID 31533439

IUPAC3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C26H31N5O/c1-20-24(21(2)31(28-20)14-6-13-27)11-12-26(32)30-17-15-29(16-18-30)19-23-9-5-8-22-7-3-4-10-25(22)23/h3-5,7-10H,6,11-12,14-19H2,1-2H3
InChIKeyUDEZZEVIQSMODY-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.84
Rot. Bonds7

About 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile

3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile (PubChem CID 31533439) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
PubChem CID31533439
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C26H31N5O/c1-20-24(21(2)31(28-20)14-6-13-27)11-12-26(32)30-17-15-29(16-18-30)19-23-9-5-8-22-7-3-4-10-25(22)23/h3-5,7-10H,6,11-12,14-19H2,1-2H3
InChIKeyUDEZZEVIQSMODY-UHFFFAOYSA-N
XLogP3.84
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 46556007
4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32506233
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
3-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]propanenitrile
CID 54788097
4-methyl-2-methylsulfanyl-5-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
CID 137282546
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46412900
3-(2-fluorophenyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 9398051
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 60566048
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 46456760
(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
CID 94014347
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile (CID 31533439) is 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile is Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile?
The InChIKey is UDEZZEVIQSMODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-20-24(21(2)31(28-20)14-6-13-27)11-12-26(32)30-17-15-29(16-18-30)19-23-9-5-8-22-7-3-4-10-25(22)23/h3-5,7-10H,6,11-12,14-19H2,1-2H3.
What are the key properties of 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile?
3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile has a molecular weight of 429.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 31533439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).