3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol

C18H21N3OS — CID 111436843

IUPAC3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C18H21N3OS/c1-14(9-10-22)19-12-15-13-21(16-6-3-2-4-7-16)20-18(15)17-8-5-11-23-17/h2-8,11,13-14,19,22H,9-10,12H2,1H3
InChIKeyDEPXFKFXOXOKLX-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.46
Rot. Bonds7

About 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol

3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol (PubChem CID 111436843) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol
PubChem CID111436843
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C18H21N3OS/c1-14(9-10-22)19-12-15-13-21(16-6-3-2-4-7-16)20-18(15)17-8-5-11-23-17/h2-8,11,13-14,19,22H,9-10,12H2,1H3
InChIKeyDEPXFKFXOXOKLX-UHFFFAOYSA-N
XLogP3.46
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]methanamine
CID 20886134
1-(4-phenylphenyl)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]ethanol
CID 167756896
(2R)-2-[[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propan-1-ol
CID 47624262
N-(3-methylbutyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336057
(2S)-4-phenyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]butan-2-amine
CID 41047282
N,2-dimethyl-3-(methylamino)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119689520
3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline
CID 6623412
N-[(2R)-1-methoxypropan-2-yl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282155
1-phenyl-N-(1-pyridin-2-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 112758981
2,4-dimethoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzamide
CID 142893891
N-(naphthalen-1-ylmethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 10341461
N-ethyl-N-(2-hydroxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42351821

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol (CID 111436843) is 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol is CC(CCO)NCc1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol?
The InChIKey is DEPXFKFXOXOKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14(9-10-22)19-12-15-13-21(16-6-3-2-4-7-16)20-18(15)17-8-5-11-23-17/h2-8,11,13-14,19,22H,9-10,12H2,1H3.
What are the key properties of 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol?
3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol has a molecular weight of 327.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 111436843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).