N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine

C21H21FN4OS — CID 25374066

IUPACN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccon2)c(C)s1
InChIInChI=1S/C21H21FN4OS/c1-14-10-18(15(2)28-14)21-16(11-25(3)13-17-8-9-27-24-17)12-26(23-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3
InChIKeyISHLWRHFXMIHON-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.98
Rot. Bonds6

About N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine

N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine (PubChem CID 25374066) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine
PubChem CID25374066
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccon2)c(C)s1
InChIInChI=1S/C21H21FN4OS/c1-14-10-18(15(2)28-14)21-16(11-25(3)13-17-8-9-27-24-17)12-26(23-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3
InChIKeyISHLWRHFXMIHON-UHFFFAOYSA-N
XLogP4.98
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine?
The IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine (CID 25374066) is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine.
What is the SMILES notation for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine?
The canonical SMILES for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine is Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccon2)c(C)s1.
What is the InChIKey of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine?
The InChIKey is ISHLWRHFXMIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14-10-18(15(2)28-14)21-16(11-25(3)13-17-8-9-27-24-17)12-26(23-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3.
What are the key properties of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine?
N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine has a molecular weight of 396.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine is sourced from PubChem (CID 25374066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).