(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine

C13H25N3S — CID 99948439

IUPAC(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine
SMILESCS[C@@H](C)CCN(C)CCc1c(C)n[nH]c1C
InChIInChI=1S/C13H25N3S/c1-10(17-5)6-8-16(4)9-7-13-11(2)14-15-12(13)3/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyHDADJGMQBMKRAW-JTQLQIEISA-N
MW255.43 g/mol
LogP2.64
Rot. Bonds7

About (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine

(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine (PubChem CID 99948439) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound Name(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine
PubChem CID99948439
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine
SMILESCS[C@@H](C)CCN(C)CCc1c(C)n[nH]c1C
InChIInChI=1S/C13H25N3S/c1-10(17-5)6-8-16(4)9-7-13-11(2)14-15-12(13)3/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyHDADJGMQBMKRAW-JTQLQIEISA-N
XLogP2.64
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
The IUPAC name of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine (CID 99948439) is (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
The canonical SMILES for (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine is CS[C@@H](C)CCN(C)CCc1c(C)n[nH]c1C.
What is the InChIKey of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
The InChIKey is HDADJGMQBMKRAW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3S/c1-10(17-5)6-8-16(4)9-7-13-11(2)14-15-12(13)3/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine?
(3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 99948439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).