2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

C17H22ClN3O — CID 56820877

IUPAC2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNC1CCc2c(Cl)cccc21
InChIInChI=1S/C17H22ClN3O/c1-11-15(12(2)21(20-11)8-9-22)10-19-17-7-6-13-14(17)4-3-5-16(13)18/h3-5,17,19,22H,6-10H2,1-2H3
InChIKeyLCTPDXDVQWLOBS-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (PubChem CID 56820877) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
PubChem CID56820877
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNC1CCc2c(Cl)cccc21
InChIInChI=1S/C17H22ClN3O/c1-11-15(12(2)21(20-11)8-9-22)10-19-17-7-6-13-14(17)4-3-5-16(13)18/h3-5,17,19,22H,6-10H2,1-2H3
InChIKeyLCTPDXDVQWLOBS-UHFFFAOYSA-N
XLogP2.92
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (CID 56820877) is 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CNC1CCc2c(Cl)cccc21.
What is the InChIKey of 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The InChIKey is LCTPDXDVQWLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-11-15(12(2)21(20-11)8-9-22)10-19-17-7-6-13-14(17)4-3-5-16(13)18/h3-5,17,19,22H,6-10H2,1-2H3.
What are the key properties of 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol has a molecular weight of 319.84 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-chloro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is sourced from PubChem (CID 56820877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).