N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene

C27H35N3S — CID 154683851

IUPACN-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene
SMILESC=C.CSc1ccc(-c2cccc(NCCCCCc3cc(C4CC4)nn3C)c2)cc1
InChIInChI=1S/C25H31N3S.C2H4/c1-28-23(18-25(27-28)20-10-11-20)9-4-3-5-16-26-22-8-6-7-21(17-22)19-12-14-24(29-2)15-13-19;1-2/h6-8,12-15,17-18,20,26H,3-5,9-11,16H2,1-2H3;1-2H2
InChIKeyOZPCOMBXQCTSLN-UHFFFAOYSA-N
MW433.67 g/mol
LogP7.31
Rot. Bonds10

About N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene

N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene (PubChem CID 154683851) has the molecular formula C27H35N3S and a molecular weight of 433.67 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene.

Molecular Properties

Compound NameN-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene
PubChem CID154683851
Molecular FormulaC27H35N3S
Molecular Weight433.67 g/mol
Exact Mass433.26
IUPAC NameN-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene
SMILESC=C.CSc1ccc(-c2cccc(NCCCCCc3cc(C4CC4)nn3C)c2)cc1
InChIInChI=1S/C25H31N3S.C2H4/c1-28-23(18-25(27-28)20-10-11-20)9-4-3-5-16-26-22-8-6-7-21(17-22)19-12-14-24(29-2)15-13-19;1-2/h6-8,12-15,17-18,20,26H,3-5,9-11,16H2,1-2H3;1-2H2
InChIKeyOZPCOMBXQCTSLN-UHFFFAOYSA-N
XLogP7.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US11312688, Example 355
CID 66664885
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 26690925
1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 44309621
4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline
CID 19886117
N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19886226
1-Cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
CID 22909708
[1-(4-Fluorophenyl)-5-(4-methylsulfanylphenyl)pyrazol-3-yl]methanamine
CID 67794895
(Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417354
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 42298118
(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 42298124
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 42343800
(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 42343802

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene?
The IUPAC name of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene (CID 154683851) is N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene.
What is the SMILES notation for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene?
The canonical SMILES for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene is C=C.CSc1ccc(-c2cccc(NCCCCCc3cc(C4CC4)nn3C)c2)cc1.
What is the InChIKey of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene?
The InChIKey is OZPCOMBXQCTSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3S.C2H4/c1-28-23(18-25(27-28)20-10-11-20)9-4-3-5-16-26-22-8-6-7-21(17-22)19-12-14-24(29-2)15-13-19;1-2/h6-8,12-15,17-18,20,26H,3-5,9-11,16H2,1-2H3;1-2H2.
What are the key properties of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene?
N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene has a molecular weight of 433.67 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene is sourced from PubChem (CID 154683851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).