2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

C20H36N4O — CID 45184323

IUPAC2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2c(C)nn(C(C)C)c2C)CC1CCO
InChIInChI=1S/C20H36N4O/c1-15(2)7-9-23-11-10-22(13-19(23)8-12-25)14-20-17(5)21-24(16(3)4)18(20)6/h7,16,19,25H,8-14H2,1-6H3
InChIKeyIBJBGELAYPTWEZ-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.92
Rot. Bonds7

About 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (PubChem CID 45184323) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
PubChem CID45184323
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2c(C)nn(C(C)C)c2C)CC1CCO
InChIInChI=1S/C20H36N4O/c1-15(2)7-9-23-11-10-22(13-19(23)8-12-25)14-20-17(5)21-24(16(3)4)18(20)6/h7,16,19,25H,8-14H2,1-6H3
InChIKeyIBJBGELAYPTWEZ-UHFFFAOYSA-N
XLogP2.92
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
CID 16191993
1-Methyl-3-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]piperidin-3-ol
CID 56728243
1-Ethyl-3-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]piperidin-3-ol
CID 56730044
{(3S,4S)-3-(dimethylamino)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]hexahydro-4-pyridinyl}methanol
CID 91920881
2-[3,5-Dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]ethanol
CID 99841375
Sdccgsbi-0115155.P001
CID 45208115
2-[4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol
CID 56857138
2-[4-[[4-(2,2-Difluoroethyl)piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 109930315
1-[1-[(3,5-Dimethyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl]-2,2,2-trifluoroethanol
CID 109935822
2-[4-[[4-(2,2-Difluoroethyl)-3-ethylpiperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 109935923
2-[3,5-Dimethyl-4-[[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methyl]pyrazol-1-yl]ethanol
CID 109936315
2-[3,5-Dimethyl-4-[[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazol-1-yl]ethanol
CID 109939427

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (CID 45184323) is 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2c(C)nn(C(C)C)c2C)CC1CCO.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The InChIKey is IBJBGELAYPTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-15(2)7-9-23-11-10-22(13-19(23)8-12-25)14-20-17(5)21-24(16(3)4)18(20)6/h7,16,19,25H,8-14H2,1-6H3.
What are the key properties of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol has a molecular weight of 348.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45184323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).