1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol

C16H16ClN3OS — CID 111469606

IUPAC1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol
SMILESOC(CNCc1cnn(-c2ccccc2)c1)c1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS/c17-16-7-6-15(22-16)14(21)10-18-8-12-9-19-20(11-12)13-4-2-1-3-5-13/h1-7,9,11,14,18,21H,8,10H2
InChIKeyQSFNSDUBZVKJCI-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.41
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol

1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol (PubChem CID 111469606) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol
PubChem CID111469606
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol
SMILESOC(CNCc1cnn(-c2ccccc2)c1)c1ccc(Cl)s1
InChIInChI=1S/C16H16ClN3OS/c17-16-7-6-15(22-16)14(21)10-18-8-12-9-19-20(11-12)13-4-2-1-3-5-13/h1-7,9,11,14,18,21H,8,10H2
InChIKeyQSFNSDUBZVKJCI-UHFFFAOYSA-N
XLogP3.41
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(pyridin-4-ylmethylamino)ethanol
CID 111463156
4-methyl-1-[(1-phenylpyrazol-4-yl)methylamino]pentan-2-ol
CID 103631647
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111502801
2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 60668857
2,5-dichloro-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 42044485
1-(5-chlorothiophen-2-yl)-2-[(2-fluorophenyl)methylamino]ethanol
CID 111469547
[(5-chlorothiophen-2-yl)-(1-phenylpyrazol-4-yl)methyl]hydrazine
CID 105328172
2-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylamino]-1-(5-chlorothiophen-2-yl)ethanol
CID 111469544
2-[(1-benzylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 111440398
1-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]propan-2-ol
CID 110931852
N-[(1-phenylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 54896941
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol (CID 111469606) is 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol is OC(CNCc1cnn(-c2ccccc2)c1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol?
The InChIKey is QSFNSDUBZVKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c17-16-7-6-15(22-16)14(21)10-18-8-12-9-19-20(11-12)13-4-2-1-3-5-13/h1-7,9,11,14,18,21H,8,10H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol?
1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol has a molecular weight of 333.84 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol is sourced from PubChem (CID 111469606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).