2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

C17H30N4O — CID 45208115

IUPAC2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cn(C)nc2C)CC1CCO
InChIInChI=1S/C17H30N4O/c1-14(2)5-7-21-9-8-20(13-17(21)6-10-22)12-16-11-19(4)18-15(16)3/h5,11,17,22H,6-10,12-13H2,1-4H3
InChIKeyYUXXDZBTVIRPOR-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.56
Rot. Bonds6

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

2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (PubChem CID 45208115) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
PubChem CID45208115
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cn(C)nc2C)CC1CCO
InChIInChI=1S/C17H30N4O/c1-14(2)5-7-21-9-8-20(13-17(21)6-10-22)12-16-11-19(4)18-15(16)3/h5,11,17,22H,6-10,12-13H2,1-4H3
InChIKeyYUXXDZBTVIRPOR-UHFFFAOYSA-N
XLogP1.56
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.56
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-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (CID 45208115) is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2cn(C)nc2C)CC1CCO.
What is the InChIKey of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The InChIKey is YUXXDZBTVIRPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-14(2)5-7-21-9-8-20(13-17(21)6-10-22)12-16-11-19(4)18-15(16)3/h5,11,17,22H,6-10,12-13H2,1-4H3.
What are the key properties of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol has a molecular weight of 306.45 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45208115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).