1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol

C17H18ClN3OS — CID 111440570

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(O)(CNCc1cnn(-c2ccc(Cl)cc2)c1)c1cccs1
InChIInChI=1S/C17H18ClN3OS/c1-17(22,16-3-2-8-23-16)12-19-9-13-10-20-21(11-13)15-6-4-14(18)5-7-15/h2-8,10-11,19,22H,9,12H2,1H3
InChIKeyGGCVROYFVDLEBX-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.58
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol (PubChem CID 111440570) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol
PubChem CID111440570
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(O)(CNCc1cnn(-c2ccc(Cl)cc2)c1)c1cccs1
InChIInChI=1S/C17H18ClN3OS/c1-17(22,16-3-2-8-23-16)12-19-9-13-10-20-21(11-13)15-6-4-14(18)5-7-15/h2-8,10-11,19,22H,9,12H2,1H3
InChIKeyGGCVROYFVDLEBX-UHFFFAOYSA-N
XLogP3.58
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-morpholin-4-ylphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440525
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111582363
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111581107
4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile
CID 111440639
4-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-methylbutan-1-ol
CID 111469646
3-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 51086144
1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440614
1-(1H-pyrazol-5-ylmethylamino)-2-thiophen-2-ylpropan-2-ol
CID 111440624
1-[(2-fluoro-5-methylphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440507
1-(1-methylpyrazol-4-yl)-2-thiophen-2-ylpropan-2-ol
CID 63220271
N-[[1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 61272499
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 86970075

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol (CID 111440570) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol is CC(O)(CNCc1cnn(-c2ccc(Cl)cc2)c1)c1cccs1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol?
The InChIKey is GGCVROYFVDLEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-17(22,16-3-2-8-23-16)12-19-9-13-10-20-21(11-13)15-6-4-14(18)5-7-15/h2-8,10-11,19,22H,9,12H2,1H3.
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol has a molecular weight of 347.87 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol is sourced from PubChem (CID 111440570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).