2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol

C17H19N3OS — CID 111440398

IUPAC2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
SMILESOC(CNCc1cnn(Cc2ccccc2)c1)c1ccsc1
InChIInChI=1S/C17H19N3OS/c21-17(16-6-7-22-13-16)10-18-8-15-9-19-20(12-15)11-14-4-2-1-3-5-14/h1-7,9,12-13,17-18,21H,8,10-11H2
InChIKeyKSHMQCKQXABDII-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.82
Rot. Bonds7

About 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol

2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol (PubChem CID 111440398) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
PubChem CID111440398
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
SMILESOC(CNCc1cnn(Cc2ccccc2)c1)c1ccsc1
InChIInChI=1S/C17H19N3OS/c21-17(16-6-7-22-13-16)10-18-8-15-9-19-20(12-15)11-14-4-2-1-3-5-14/h1-7,9,12-13,17-18,21H,8,10-11H2
InChIKeyKSHMQCKQXABDII-UHFFFAOYSA-N
XLogP2.82
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-benzylpyrazol-4-yl)methylamino]-1-(4-fluorophenyl)ethanol
CID 86776354
2-[(1-ethenylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 107094754
2-[(1-methylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 111440437
1-[(1-benzylpyrazol-4-yl)methylamino]-3-(dimethylamino)propan-2-ol
CID 111106392
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
2-[(6-methyl-3-pyridinyl)methylamino]-1-thiophen-3-ylethanol
CID 104755790
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid
CID 97342518
2-[2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]phenyl]acetic acid
CID 106435361
1-thiophen-3-yl-2-[(4-trimethylsilylphenyl)methylamino]ethanol
CID 106435058
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857456

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol (CID 111440398) is 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol is OC(CNCc1cnn(Cc2ccccc2)c1)c1ccsc1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
The InChIKey is KSHMQCKQXABDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17(16-6-7-22-13-16)10-18-8-15-9-19-20(12-15)11-14-4-2-1-3-5-14/h1-7,9,12-13,17-18,21H,8,10-11H2.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol has a molecular weight of 313.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol is sourced from PubChem (CID 111440398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).