2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol

C18H20FN3OS — CID 46989703

IUPAC2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol
SMILESCc1ccsc1CN(CCO)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3OS/c1-13-6-9-24-17(13)12-22(7-8-23)11-15-10-20-21-18(15)14-2-4-16(19)5-3-14/h2-6,9-10,23H,7-8,11-12H2,1H3,(H,20,21)
InChIKeyBUCBBQKPFODPQN-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.58
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol

2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol (PubChem CID 46989703) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol
PubChem CID46989703
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol
SMILESCc1ccsc1CN(CCO)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3OS/c1-13-6-9-24-17(13)12-22(7-8-23)11-15-10-20-21-18(15)14-2-4-16(19)5-3-14/h2-6,9-10,23H,7-8,11-12H2,1H3,(H,20,21)
InChIKeyBUCBBQKPFODPQN-UHFFFAOYSA-N
XLogP3.58
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol (CID 46989703) is 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol is Cc1ccsc1CN(CCO)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol?
The InChIKey is BUCBBQKPFODPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-13-6-9-24-17(13)12-22(7-8-23)11-15-10-20-21-18(15)14-2-4-16(19)5-3-14/h2-6,9-10,23H,7-8,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol?
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol has a molecular weight of 345.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol is sourced from PubChem (CID 46989703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).