5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine

C11H10Cl2IN3O — CID 3793490

IUPAC5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCCOc1c(Cl)cc(Cl)cc1-c1[nH]nc(N)c1I
InChIInChI=1S/C11H10Cl2IN3O/c1-2-18-10-6(3-5(12)4-7(10)13)9-8(14)11(15)17-16-9/h3-4H,2H2,1H3,(H3,15,16,17)
InChIKeyYNLBSBSISWNUMW-UHFFFAOYSA-N
MW398.03 g/mol
LogP3.97
Rot. Bonds3

About 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine

5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (PubChem CID 3793490) has the molecular formula C11H10Cl2IN3O and a molecular weight of 398.03 g/mol. Its IUPAC name is 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
PubChem CID3793490
Molecular FormulaC11H10Cl2IN3O
Molecular Weight398.03 g/mol
Exact Mass396.92
IUPAC Name5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCCOc1c(Cl)cc(Cl)cc1-c1[nH]nc(N)c1I
InChIInChI=1S/C11H10Cl2IN3O/c1-2-18-10-6(3-5(12)4-7(10)13)9-8(14)11(15)17-16-9/h3-4H,2H2,1H3,(H3,15,16,17)
InChIKeyYNLBSBSISWNUMW-UHFFFAOYSA-N
XLogP3.97
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.03
LogP ≤ 53.97
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-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The IUPAC name of 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (CID 3793490) is 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The canonical SMILES for 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is CCOc1c(Cl)cc(Cl)cc1-c1[nH]nc(N)c1I.
What is the InChIKey of 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The InChIKey is YNLBSBSISWNUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2IN3O/c1-2-18-10-6(3-5(12)4-7(10)13)9-8(14)11(15)17-16-9/h3-4H,2H2,1H3,(H3,15,16,17).
What are the key properties of 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine has a molecular weight of 398.03 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-2-ethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is sourced from PubChem (CID 3793490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).