N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine

C16H23N3S — CID 56915637

IUPACN-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
SMILESCSC(C)CCN(C)Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N3S/c1-14(20-3)9-12-18(2)13-15-5-7-16(8-6-15)19-11-4-10-17-19/h4-8,10-11,14H,9,12-13H2,1-3H3
InChIKeyALMSBYLDWCLNOA-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.45
Rot. Bonds7

About N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine

N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine (PubChem CID 56915637) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
PubChem CID56915637
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
SMILESCSC(C)CCN(C)Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N3S/c1-14(20-3)9-12-18(2)13-15-5-7-16(8-6-15)19-11-4-10-17-19/h4-8,10-11,14H,9,12-13H2,1-3H3
InChIKeyALMSBYLDWCLNOA-UHFFFAOYSA-N
XLogP3.45
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 75504441
N-methyl-1-(4-pyrazol-1-ylphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 56883288
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 34898028
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazin-2-amine
CID 70756938
N-methyl-3-pyrazol-1-yl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
CID 70746658
1-methyl-5-[[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]piperidin-2-one
CID 138387699
2-methyl-2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 62820545
1-(4-pyrazol-1-ylphenyl)propan-2-ol
CID 83675061
2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915111
N-methyl-2-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-5-carboxamide
CID 70714246
(2S)-2-amino-3-hydroxy-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide;hydrochloride
CID 154894262
3-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 61010480

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
The IUPAC name of N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine (CID 56915637) is N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
The canonical SMILES for N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine is CSC(C)CCN(C)Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
The InChIKey is ALMSBYLDWCLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-14(20-3)9-12-18(2)13-15-5-7-16(8-6-15)19-11-4-10-17-19/h4-8,10-11,14H,9,12-13H2,1-3H3.
What are the key properties of N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 56915637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).