2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol

C19H23N3OS — CID 46985211

IUPAC2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1cccc(-n2cccn2)c1)Cc1cccs1
InChIInChI=1S/C19H23N3OS/c1-2-17(15-23)21(14-19-8-4-11-24-19)13-16-6-3-7-18(12-16)22-10-5-9-20-22/h3-12,17,23H,2,13-15H2,1H3
InChIKeyVWWKYLCIWSMXSP-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.71
Rot. Bonds8

About 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol

2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol (PubChem CID 46985211) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol
PubChem CID46985211
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1cccc(-n2cccn2)c1)Cc1cccs1
InChIInChI=1S/C19H23N3OS/c1-2-17(15-23)21(14-19-8-4-11-24-19)13-16-6-3-7-18(12-16)22-10-5-9-20-22/h3-12,17,23H,2,13-15H2,1H3
InChIKeyVWWKYLCIWSMXSP-UHFFFAOYSA-N
XLogP3.71
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol?
The IUPAC name of 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol (CID 46985211) is 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol?
The canonical SMILES for 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol is CCC(CO)N(Cc1cccc(-n2cccn2)c1)Cc1cccs1.
What is the InChIKey of 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol?
The InChIKey is VWWKYLCIWSMXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-2-17(15-23)21(14-19-8-4-11-24-19)13-16-6-3-7-18(12-16)22-10-5-9-20-22/h3-12,17,23H,2,13-15H2,1H3.
What are the key properties of 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol?
2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol has a molecular weight of 341.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyrazol-1-ylphenyl)methyl-(thiophen-2-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 46985211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).