2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol

C18H22N4OS — CID 46996775

IUPAC2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1cccnc1)Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-4-3-8-19-10-14)12-16-5-6-18(24-16)17-7-9-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21)
InChIKeyPOSHBYJHIAQKNX-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.31
Rot. Bonds8

About 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol

2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol (PubChem CID 46996775) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol
PubChem CID46996775
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1cccnc1)Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-4-3-8-19-10-14)12-16-5-6-18(24-16)17-7-9-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21)
InChIKeyPOSHBYJHIAQKNX-UHFFFAOYSA-N
XLogP3.31
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol with MolForge

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Related Compounds

2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol
CID 46994934
2-[[3-(1H-pyrazol-1-yl)benzyl](2-thienylmethyl)amino]butan-1-ol
CID 46985211
2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol
CID 46991263
2-[{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}(3-thienylmethyl)amino]butan-1-ol
CID 46993181
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-(pyridin-4-ylmethyl)amino]butan-1-ol
CID 46996630
N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 46982897
N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine
CID 53510633
(1S)-N,N-dimethyl-N'-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 93920814
4-[3-(5-fluoro-2-thienyl)-1H-pyrazol-4-yl]pyridine
CID 67260507
4-[5-[5-(trifluoromethyl)thiophen-2-yl]-1H-pyrazol-4-yl]pyridine
CID 67262023
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 90306581
3-[4-(5-Hexyl-2-thienyl)-2-pyridyl]-5-(trifluoromethyl)-1H-pyrazole
CID 101525870

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol?
The IUPAC name of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol (CID 46996775) is 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol?
The canonical SMILES for 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol is CCC(CO)N(Cc1cccnc1)Cc1ccc(-c2ccn[nH]2)s1.
What is the InChIKey of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol?
The InChIKey is POSHBYJHIAQKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-4-3-8-19-10-14)12-16-5-6-18(24-16)17-7-9-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21).
What are the key properties of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol?
2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol has a molecular weight of 342.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-3-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 46996775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).