2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

C18H24ClN3O — CID 49464223

IUPAC2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H24ClN3O/c1-13-17(14(2)22(21-13)10-11-23)12-20-18(8-3-9-18)15-4-6-16(19)7-5-15/h4-7,20,23H,3,8-12H2,1-2H3
InChIKeyABCZRERDFFMXBU-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (PubChem CID 49464223) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
PubChem CID49464223
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C18H24ClN3O/c1-13-17(14(2)22(21-13)10-11-23)12-20-18(8-3-9-18)15-4-6-16(19)7-5-15/h4-7,20,23H,3,8-12H2,1-2H3
InChIKeyABCZRERDFFMXBU-UHFFFAOYSA-N
XLogP3.31
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (CID 49464223) is 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CNC1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The InChIKey is ABCZRERDFFMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-13-17(14(2)22(21-13)10-11-23)12-20-18(8-3-9-18)15-4-6-16(19)7-5-15/h4-7,20,23H,3,8-12H2,1-2H3.
What are the key properties of 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol has a molecular weight of 333.86 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(4-chlorophenyl)cyclobutyl]amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is sourced from PubChem (CID 49464223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).