N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine

C17H25N3S — CID 115639387

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C17H25N3S/c1-14-17(13-18-11-7-8-12-21-3)15(2)20(19-14)16-9-5-4-6-10-16/h4-6,9-10,18H,7-8,11-13H2,1-3H3
InChIKeySMJRBWONWXNTTG-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.72
Rot. Bonds8

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639387) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639387
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C17H25N3S/c1-14-17(13-18-11-7-8-12-21-3)15(2)20(19-14)16-9-5-4-6-10-16/h4-6,9-10,18H,7-8,11-13H2,1-3H3
InChIKeySMJRBWONWXNTTG-UHFFFAOYSA-N
XLogP3.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107303026
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220500
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64571084
N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine
CID 20721175
2-cyclopropyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 115592625
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 103605624
1-[4-[(dimethylamino)methyl]phenyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
CID 8851232
N-[(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61272711
N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 63813577
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979174

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639387) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is SMJRBWONWXNTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-14-17(13-18-11-7-8-12-21-3)15(2)20(19-14)16-9-5-4-6-10-16/h4-6,9-10,18H,7-8,11-13H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).