2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol

C22H32N4O — CID 45244168

IUPAC2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2ccc(-n3cccn3)cc2C)CC1CCO
InChIInChI=1S/C22H32N4O/c1-18(2)7-11-25-13-12-24(17-22(25)8-14-27)16-20-5-6-21(15-19(20)3)26-10-4-9-23-26/h4-7,9-10,15,22,27H,8,11-14,16-17H2,1-3H3
InChIKeyYEGJAFLGHWRMGH-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.02
Rot. Bonds7

About 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol

2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45244168) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45244168
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2ccc(-n3cccn3)cc2C)CC1CCO
InChIInChI=1S/C22H32N4O/c1-18(2)7-11-25-13-12-24(17-22(25)8-14-27)16-20-5-6-21(15-19(20)3)26-10-4-9-23-26/h4-7,9-10,15,22,27H,8,11-14,16-17H2,1-3H3
InChIKeyYEGJAFLGHWRMGH-UHFFFAOYSA-N
XLogP3.02
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol (CID 45244168) is 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2ccc(-n3cccn3)cc2C)CC1CCO.
What is the InChIKey of 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is YEGJAFLGHWRMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-18(2)7-11-25-13-12-24(17-22(25)8-14-27)16-20-5-6-21(15-19(20)3)26-10-4-9-23-26/h4-7,9-10,15,22,27H,8,11-14,16-17H2,1-3H3.
What are the key properties of 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol?
2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 368.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enyl)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45244168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).