2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol

C21H31ClN4O — CID 45196957

IUPAC2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(Cc2cnn(-c3cccc(Cl)c3)c2)CC1CCO
InChIInChI=1S/C21H31ClN4O/c1-21(2,3)16-25-9-8-24(15-20(25)7-10-27)13-17-12-23-26(14-17)19-6-4-5-18(22)11-19/h4-6,11-12,14,20,27H,7-10,13,15-16H2,1-3H3
InChIKeyBOBNEEVXRCQNAM-UHFFFAOYSA-N
MW390.96 g/mol
LogP3.44
Rot. Bonds6

About 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol

2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol (PubChem CID 45196957) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
PubChem CID45196957
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC Name2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(Cc2cnn(-c3cccc(Cl)c3)c2)CC1CCO
InChIInChI=1S/C21H31ClN4O/c1-21(2,3)16-25-9-8-24(15-20(25)7-10-27)13-17-12-23-26(14-17)19-6-4-5-18(22)11-19/h4-6,11-12,14,20,27H,7-10,13,15-16H2,1-3H3
InChIKeyBOBNEEVXRCQNAM-UHFFFAOYSA-N
XLogP3.44
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol (CID 45196957) is 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol is CC(C)(C)CN1CCN(Cc2cnn(-c3cccc(Cl)c3)c2)CC1CCO.
What is the InChIKey of 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
The InChIKey is BOBNEEVXRCQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O/c1-21(2,3)16-25-9-8-24(15-20(25)7-10-27)13-17-12-23-26(14-17)19-6-4-5-18(22)11-19/h4-6,11-12,14,20,27H,7-10,13,15-16H2,1-3H3.
What are the key properties of 2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol?
2-[4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol has a molecular weight of 390.96 g/mol, XLogP of 3.44, 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-chlorophenyl)pyrazol-4-yl]methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45196957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).