1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine

C17H25N3S — CID 64777561

IUPAC1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCCC(C)n1ccc(CSc2ccc(C(C)NC)cc2)n1
InChIInChI=1S/C17H25N3S/c1-5-13(2)20-11-10-16(19-20)12-21-17-8-6-15(7-9-17)14(3)18-4/h6-11,13-14,18H,5,12H2,1-4H3
InChIKeyYAVZNAHSHLEUFB-UHFFFAOYSA-N
MW303.48 g/mol
LogP4.43
Rot. Bonds7

About 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine

1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine (PubChem CID 64777561) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine
PubChem CID64777561
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCCC(C)n1ccc(CSc2ccc(C(C)NC)cc2)n1
InChIInChI=1S/C17H25N3S/c1-5-13(2)20-11-10-16(19-20)12-21-17-8-6-15(7-9-17)14(3)18-4/h6-11,13-14,18H,5,12H2,1-4H3
InChIKeyYAVZNAHSHLEUFB-UHFFFAOYSA-N
XLogP4.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine (CID 64777561) is 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine is CCC(C)n1ccc(CSc2ccc(C(C)NC)cc2)n1.
What is the InChIKey of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine?
The InChIKey is YAVZNAHSHLEUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-5-13(2)20-11-10-16(19-20)12-21-17-8-6-15(7-9-17)14(3)18-4/h6-11,13-14,18H,5,12H2,1-4H3.
What are the key properties of 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine?
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine has a molecular weight of 303.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 64777561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).