5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine

C12H14IN3S — CID 3420577

IUPAC5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCCSc1ccc(C)cc1-c1[nH]nc(N)c1I
InChIInChI=1S/C12H14IN3S/c1-3-17-9-5-4-7(2)6-8(9)11-10(13)12(14)16-15-11/h4-6H,3H2,1-2H3,(H3,14,15,16)
InChIKeyYYIZUKSBUQIBQQ-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.68
Rot. Bonds3

About 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine

5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine (PubChem CID 3420577) has the molecular formula C12H14IN3S and a molecular weight of 359.24 g/mol. Its IUPAC name is 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine
PubChem CID3420577
Molecular FormulaC12H14IN3S
Molecular Weight359.24 g/mol
Exact Mass359.00
IUPAC Name5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCCSc1ccc(C)cc1-c1[nH]nc(N)c1I
InChIInChI=1S/C12H14IN3S/c1-3-17-9-5-4-7(2)6-8(9)11-10(13)12(14)16-15-11/h4-6H,3H2,1-2H3,(H3,14,15,16)
InChIKeyYYIZUKSBUQIBQQ-UHFFFAOYSA-N
XLogP3.68
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine?
The IUPAC name of 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine (CID 3420577) is 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine?
The canonical SMILES for 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine is CCSc1ccc(C)cc1-c1[nH]nc(N)c1I.
What is the InChIKey of 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine?
The InChIKey is YYIZUKSBUQIBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3S/c1-3-17-9-5-4-7(2)6-8(9)11-10(13)12(14)16-15-11/h4-6H,3H2,1-2H3,(H3,14,15,16).
What are the key properties of 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine?
5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine has a molecular weight of 359.24 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine is sourced from PubChem (CID 3420577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).