1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine

C13H17N3S — CID 62771615

IUPAC1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine
SMILESCc1cccc(CSCCn2cc(N)cn2)c1
InChIInChI=1S/C13H17N3S/c1-11-3-2-4-12(7-11)10-17-6-5-16-9-13(14)8-15-16/h2-4,7-9H,5-6,10,14H2,1H3
InChIKeyBRNGQNMBOZMXDB-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine

1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine (PubChem CID 62771615) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine
PubChem CID62771615
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine
SMILESCc1cccc(CSCCn2cc(N)cn2)c1
InChIInChI=1S/C13H17N3S/c1-11-3-2-4-12(7-11)10-17-6-5-16-9-13(14)8-15-16/h2-4,7-9H,5-6,10,14H2,1H3
InChIKeyBRNGQNMBOZMXDB-UHFFFAOYSA-N
XLogP2.71
TPSA43.84 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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine?
The IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine (CID 62771615) is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine?
The canonical SMILES for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine is Cc1cccc(CSCCn2cc(N)cn2)c1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine?
The InChIKey is BRNGQNMBOZMXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-11-3-2-4-12(7-11)10-17-6-5-16-9-13(14)8-15-16/h2-4,7-9H,5-6,10,14H2,1H3.
What are the key properties of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine?
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine has a molecular weight of 247.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pyrazol-4-amine is sourced from PubChem (CID 62771615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).