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

C21H31FN4O — CID 45188613

IUPAC2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1CCO
InChIInChI=1S/C21H31FN4O/c1-16(2)6-8-26-10-9-25(15-20(26)7-11-27)14-18-13-23-24-21(18)17-4-3-5-19(22)12-17/h3-5,12-13,16,20,27H,6-11,14-15H2,1-2H3,(H,23,24)
InChIKeyQGBCDBCGUBAFGC-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.13
Rot. Bonds8

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

2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (PubChem CID 45188613) has the molecular formula C21H31FN4O and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
PubChem CID45188613
Molecular FormulaC21H31FN4O
Molecular Weight374.50 g/mol
Exact Mass374.25
IUPAC Name2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1CCO
InChIInChI=1S/C21H31FN4O/c1-16(2)6-8-26-10-9-25(15-20(26)7-11-27)14-18-13-23-24-21(18)17-4-3-5-19(22)12-17/h3-5,12-13,16,20,27H,6-11,14-15H2,1-2H3,(H,23,24)
InChIKeyQGBCDBCGUBAFGC-UHFFFAOYSA-N
XLogP3.13
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (CID 45188613) is 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol is CC(C)CCN1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1CCO.
What is the InChIKey of 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The InChIKey is QGBCDBCGUBAFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O/c1-16(2)6-8-26-10-9-25(15-20(26)7-11-27)14-18-13-23-24-21(18)17-4-3-5-19(22)12-17/h3-5,12-13,16,20,27H,6-11,14-15H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol has a molecular weight of 374.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45188613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).