N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline

C13H17N3S — CID 114278990

IUPACN-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCCn2cc(C)cn2)c1
InChIInChI=1S/C13H17N3S/c1-11-9-15-16(10-11)7-6-14-12-4-3-5-13(8-12)17-2/h3-5,8-10,14H,6-7H2,1-2H3
InChIKeyLLMQKQNTTDMIOD-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.03
Rot. Bonds5

About N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline

N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline (PubChem CID 114278990) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline
PubChem CID114278990
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCCn2cc(C)cn2)c1
InChIInChI=1S/C13H17N3S/c1-11-9-15-16(10-11)7-6-14-12-4-3-5-13(8-12)17-2/h3-5,8-10,14H,6-7H2,1-2H3
InChIKeyLLMQKQNTTDMIOD-UHFFFAOYSA-N
XLogP3.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline?
The IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline (CID 114278990) is N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline is CSc1cccc(NCCn2cc(C)cn2)c1.
What is the InChIKey of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline?
The InChIKey is LLMQKQNTTDMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-11-9-15-16(10-11)7-6-14-12-4-3-5-13(8-12)17-2/h3-5,8-10,14H,6-7H2,1-2H3.
What are the key properties of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline?
N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline has a molecular weight of 247.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfanylaniline is sourced from PubChem (CID 114278990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).