N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine

C18H25FN4S — CID 52989379

IUPACN'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)C(CNCC1CNNC1c1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C18H25FN4S/c1-23(2)17(14-7-8-24-12-14)11-20-9-15-10-21-22-18(15)13-3-5-16(19)6-4-13/h3-8,12,15,17-18,20-22H,9-11H2,1-2H3
InChIKeyAPYTUIPVLGGVGJ-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.54
Rot. Bonds7

About N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine

N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (PubChem CID 52989379) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
PubChem CID52989379
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC NameN'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)C(CNCC1CNNC1c1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C18H25FN4S/c1-23(2)17(14-7-8-24-12-14)11-20-9-15-10-21-22-18(15)13-3-5-16(19)6-4-13/h3-8,12,15,17-18,20-22H,9-11H2,1-2H3
InChIKeyAPYTUIPVLGGVGJ-UHFFFAOYSA-N
XLogP2.54
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The IUPAC name of N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (CID 52989379) is N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The canonical SMILES for N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is CN(C)C(CNCC1CNNC1c1ccc(F)cc1)c1ccsc1.
What is the InChIKey of N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The InChIKey is APYTUIPVLGGVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-23(2)17(14-7-8-24-12-14)11-20-9-15-10-21-22-18(15)13-3-5-16(19)6-4-13/h3-8,12,15,17-18,20-22H,9-11H2,1-2H3.
What are the key properties of N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine has a molecular weight of 348.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is sourced from PubChem (CID 52989379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).