N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C18H21FN4S — CID 46986003

IUPACN'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1cn[nH]c1-c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H21FN4S/c1-23(2)16(17-4-3-9-24-17)12-20-10-14-11-21-22-18(14)13-5-7-15(19)8-6-13/h3-9,11,16,20H,10,12H2,1-2H3,(H,21,22)
InChIKeyMSSSSGHHGIYLOC-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.67
Rot. Bonds7

About N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 46986003) has the molecular formula C18H21FN4S and a molecular weight of 344.46 g/mol. Its IUPAC name is N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID46986003
Molecular FormulaC18H21FN4S
Molecular Weight344.46 g/mol
Exact Mass344.15
IUPAC NameN'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1cn[nH]c1-c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H21FN4S/c1-23(2)16(17-4-3-9-24-17)12-20-10-14-11-21-22-18(14)13-5-7-15(19)8-6-13/h3-9,11,16,20H,10,12H2,1-2H3,(H,21,22)
InChIKeyMSSSSGHHGIYLOC-UHFFFAOYSA-N
XLogP3.67
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-thiophenyl)-2-propanamine
CID 16190435
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CID 11466561
4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole
CID 56673575
1-(4-methylbenzyl)-4-[5-(2-thienyl)-1H-pyrazol-3-yl]piperidine
CID 1488673
Propyl-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-(2-thiophen-2-yl-ethyl)-amine
CID 44316823
US8853212, DDP-4 Inhibitor 2
CID 53374925
US8853212, DDP-4 Inhibitor 1
CID 68268705
(4,5,6,7-Tetrahydro-2H-indazol-5-yl)-(2-thiophen-2-yl-ethyl)-amine
CID 14539722
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
CID 46996306
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 95265878
2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 45230966
N,N-dimethyl-N'-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-thiophen-3-ylethane-1,2-diamine
CID 54579685

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 46986003) is N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is CN(C)C(CNCc1cn[nH]c1-c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is MSSSSGHHGIYLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4S/c1-23(2)16(17-4-3-9-24-17)12-20-10-14-11-21-22-18(14)13-5-7-15(19)8-6-13/h3-9,11,16,20H,10,12H2,1-2H3,(H,21,22).
What are the key properties of N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 344.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 46986003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).