2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol

C16H28N4O — CID 45222193

IUPAC2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cc(C)[nH]n2)CC1CCO
InChIInChI=1S/C16H28N4O/c1-13(2)4-6-20-8-7-19(12-16(20)5-9-21)11-15-10-14(3)17-18-15/h4,10,16,21H,5-9,11-12H2,1-3H3,(H,17,18)
InChIKeyYFHIGPYGFPHRQM-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.55
Rot. Bonds6

About 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol

2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45222193) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45222193
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cc(C)[nH]n2)CC1CCO
InChIInChI=1S/C16H28N4O/c1-13(2)4-6-20-8-7-19(12-16(20)5-9-21)11-15-10-14(3)17-18-15/h4,10,16,21H,5-9,11-12H2,1-3H3,(H,17,18)
InChIKeyYFHIGPYGFPHRQM-UHFFFAOYSA-N
XLogP1.55
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
CID 16189865
2-[4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
CID 16190318
2-{1-cyclopentyl-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
CID 16190729
2-{1-isopropyl-4-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-piperazinyl}ethanol
CID 45218135
[1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91770286
N-methyl-N-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}tetrahydro-2H-pyran-4-amine
CID 28358409
2-[(2S)-1-(cyclohexylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol
CID 29216590
4-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-propylmorpholine
CID 50970056
(3S*,4S*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 56705116
[1-({methyl[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)cyclobutyl]methanol
CID 129611466
2-(1-methyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-2-piperazinyl)ethanol trifluoroacetate (salt)
CID 45933356
[4-methoxy-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperidin-2-yl]methanamine;hydrochloride
CID 120843790

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol (CID 45222193) is 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2cc(C)[nH]n2)CC1CCO.
What is the InChIKey of 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is YFHIGPYGFPHRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-13(2)4-6-20-8-7-19(12-16(20)5-9-21)11-15-10-14(3)17-18-15/h4,10,16,21H,5-9,11-12H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol?
2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 292.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45222193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).