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

C21H31FN4O — CID 45179353

IUPAC2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(Cc2cnn(-c3ccccc3F)c2)CC1CCO
InChIInChI=1S/C21H31FN4O/c1-17(2)7-9-25-11-10-24(16-19(25)8-12-27)14-18-13-23-26(15-18)21-6-4-3-5-20(21)22/h3-6,13,15,17,19,27H,7-12,14,16H2,1-2H3
InChIKeySPWCWRDODUGSRS-UHFFFAOYSA-N
MW374.50 g/mol
LogP2.93
Rot. Bonds8

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

2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (PubChem CID 45179353) has the molecular formula C21H31FN4O and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
PubChem CID45179353
Molecular FormulaC21H31FN4O
Molecular Weight374.50 g/mol
Exact Mass374.25
IUPAC Name2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
SMILESCC(C)CCN1CCN(Cc2cnn(-c3ccccc3F)c2)CC1CCO
InChIInChI=1S/C21H31FN4O/c1-17(2)7-9-25-11-10-24(16-19(25)8-12-27)14-18-13-23-26(15-18)21-6-4-3-5-20(21)22/h3-6,13,15,17,19,27H,7-12,14,16H2,1-2H3
InChIKeySPWCWRDODUGSRS-UHFFFAOYSA-N
XLogP2.93
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol (CID 45179353) is 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol is CC(C)CCN1CCN(Cc2cnn(-c3ccccc3F)c2)CC1CCO.
What is the InChIKey of 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
The InChIKey is SPWCWRDODUGSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O/c1-17(2)7-9-25-11-10-24(16-19(25)8-12-27)14-18-13-23-26(15-18)21-6-4-3-5-20(21)22/h3-6,13,15,17,19,27H,7-12,14,16H2,1-2H3.
What are the key properties of 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol?
2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol has a molecular weight of 374.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45179353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).