2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol

C16H20ClN3O — CID 111488919

IUPAC2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol
SMILESOCCN(CC=CCl)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H20ClN3O/c17-7-4-8-19(9-10-21)12-16-11-18-20(14-16)13-15-5-2-1-3-6-15/h1-7,11,14,21H,8-10,12-13H2
InChIKeyFPKYYKZBCLQDTF-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.48
Rot. Bonds8

About 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol

2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol (PubChem CID 111488919) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol
PubChem CID111488919
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol
SMILESOCCN(CC=CCl)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H20ClN3O/c17-7-4-8-19(9-10-21)12-16-11-18-20(14-16)13-15-5-2-1-3-6-15/h1-7,11,14,21H,8-10,12-13H2
InChIKeyFPKYYKZBCLQDTF-UHFFFAOYSA-N
XLogP2.48
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol (CID 111488919) is 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol is OCCN(CC=CCl)Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol?
The InChIKey is FPKYYKZBCLQDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c17-7-4-8-19(9-10-21)12-16-11-18-20(14-16)13-15-5-2-1-3-6-15/h1-7,11,14,21H,8-10,12-13H2.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol?
2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol has a molecular weight of 305.81 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol is sourced from PubChem (CID 111488919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).