N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine

C23H24N4S — CID 42401565

IUPACN-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESCc1ccc(C)c(-n2cc(CNCCc3cscn3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C23H24N4S/c1-17-8-9-18(2)22(12-17)27-14-20(13-24-11-10-21-15-28-16-25-21)23(26-27)19-6-4-3-5-7-19/h3-9,12,14-16,24H,10-11,13H2,1-2H3
InChIKeyTXTMZYOFVKYTCW-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.94
Rot. Bonds7

About N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine

N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 42401565) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID42401565
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC NameN-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESCc1ccc(C)c(-n2cc(CNCCc3cscn3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C23H24N4S/c1-17-8-9-18(2)22(12-17)27-14-20(13-24-11-10-21-15-28-16-25-21)23(26-27)19-6-4-3-5-7-19/h3-9,12,14-16,24H,10-11,13H2,1-2H3
InChIKeyTXTMZYOFVKYTCW-UHFFFAOYSA-N
XLogP4.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 42401565) is N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine is Cc1ccc(C)c(-n2cc(CNCCc3cscn3)c(-c3ccccc3)n2)c1.
What is the InChIKey of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is TXTMZYOFVKYTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4S/c1-17-8-9-18(2)22(12-17)27-14-20(13-24-11-10-21-15-28-16-25-21)23(26-27)19-6-4-3-5-7-19/h3-9,12,14-16,24H,10-11,13H2,1-2H3.
What are the key properties of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 388.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 42401565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).