2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine

C13H17N3S — CID 63818020

IUPAC2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCSc1c(CCN)c(C)nn1-c1ccccc1
InChIInChI=1S/C13H17N3S/c1-10-12(8-9-14)13(17-2)16(15-10)11-6-4-3-5-7-11/h3-7H,8-9,14H2,1-2H3
InChIKeyCYDOJEHMCHMWTA-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.40
Rot. Bonds4

About 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine

2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine (PubChem CID 63818020) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine
PubChem CID63818020
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine
SMILESCSc1c(CCN)c(C)nn1-c1ccccc1
InChIInChI=1S/C13H17N3S/c1-10-12(8-9-14)13(17-2)16(15-10)11-6-4-3-5-7-11/h3-7H,8-9,14H2,1-2H3
InChIKeyCYDOJEHMCHMWTA-UHFFFAOYSA-N
XLogP2.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 63813577
2-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)ethanamine
CID 20983039
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501
2-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)ethanamine
CID 20983040
4-(2-aminoethyl)-N-ethyl-3-methyl-1-phenyl-N-propylpyrazol-5-amine
CID 63783051
2-[5-methoxy-1-(3-methoxyphenyl)-3-methylpyrazol-4-yl]ethanamine
CID 117123912
2-[5-(4-bromopyrazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]ethanamine
CID 63816426
4-(2-aminoethyl)-N-(2-methoxyethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 63785720
2-[5-methoxy-1-(2-methoxyphenyl)-3-methylpyrazol-4-yl]ethanamine
CID 117123596
2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine
CID 117124197
[3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
CID 104604361
[5-(1H-imidazol-2-ylsulfanyl)-3-methyl-1-phenylpyrazol-4-yl]methanamine
CID 107783045

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine?
The IUPAC name of 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine (CID 63818020) is 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine is CSc1c(CCN)c(C)nn1-c1ccccc1.
What is the InChIKey of 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine?
The InChIKey is CYDOJEHMCHMWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-12(8-9-14)13(17-2)16(15-10)11-6-4-3-5-7-11/h3-7H,8-9,14H2,1-2H3.
What are the key properties of 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine?
2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 63818020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).