4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C12H15N3S — CID 60971775

IUPAC4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCSc1ccc(NC(C)c2ccn[nH]2)cc1
InChIInChI=1S/C12H15N3S/c1-9(12-7-8-13-15-12)14-10-3-5-11(16-2)6-4-10/h3-9,14H,1-2H3,(H,13,15)
InChIKeyCJSYQBXKRVYYLX-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.30
Rot. Bonds4

About 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 60971775) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID60971775
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCSc1ccc(NC(C)c2ccn[nH]2)cc1
InChIInChI=1S/C12H15N3S/c1-9(12-7-8-13-15-12)14-10-3-5-11(16-2)6-4-10/h3-9,14H,1-2H3,(H,13,15)
InChIKeyCJSYQBXKRVYYLX-UHFFFAOYSA-N
XLogP3.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1H-pyrazol-5-yl)ethyl]pyrimidin-5-amine
CID 107587588
4-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 60972524
N-[4-[1-(1H-pyrazol-5-yl)ethylamino]phenyl]ethanesulfonamide
CID 60972556
3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 79055182
N-propan-2-yl-4-[1-(1H-pyrazol-5-yl)ethylamino]benzamide
CID 60971796
N-[4-[1-(1H-pyrazol-5-yl)ethylamino]phenyl]cyclopropanecarboxamide
CID 60971782
3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972545
3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881496
N,N-dimethyl-2-[4-[1-(1H-pyrazol-5-yl)ethylamino]phenyl]acetamide
CID 60971929
N-[1-(1H-pyrazol-5-yl)ethyl]quinolin-6-amine
CID 55097402
N-[1-(1H-pyrazol-5-yl)ethyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 54881348
5-(1-methylsulfanylethyl)-1H-pyrazole
CID 123304463

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 60971775) is 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is CSc1ccc(NC(C)c2ccn[nH]2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is CJSYQBXKRVYYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(12-7-8-13-15-12)14-10-3-5-11(16-2)6-4-10/h3-9,14H,1-2H3,(H,13,15).
What are the key properties of 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 233.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 60971775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).