5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine

C16H16IN3S — CID 79691861

IUPAC5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine
SMILESCC(C)c1ccc(-c2c(N)n[nH]c2-c2csc(I)c2)cc1
InChIInChI=1S/C16H16IN3S/c1-9(2)10-3-5-11(6-4-10)14-15(19-20-16(14)18)12-7-13(17)21-8-12/h3-9H,1-2H3,(H3,18,19,20)
InChIKeyKLYRBJYSNOPCFP-UHFFFAOYSA-N
MW409.30 g/mol
LogP5.12
Rot. Bonds3

About 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine

5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine (PubChem CID 79691861) has the molecular formula C16H16IN3S and a molecular weight of 409.30 g/mol. Its IUPAC name is 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine
PubChem CID79691861
Molecular FormulaC16H16IN3S
Molecular Weight409.30 g/mol
Exact Mass409.01
IUPAC Name5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine
SMILESCC(C)c1ccc(-c2c(N)n[nH]c2-c2csc(I)c2)cc1
InChIInChI=1S/C16H16IN3S/c1-9(2)10-3-5-11(6-4-10)14-15(19-20-16(14)18)12-7-13(17)21-8-12/h3-9H,1-2H3,(H3,18,19,20)
InChIKeyKLYRBJYSNOPCFP-UHFFFAOYSA-N
XLogP5.12
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.12
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-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine (CID 79691861) is 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine is CC(C)c1ccc(-c2c(N)n[nH]c2-c2csc(I)c2)cc1.
What is the InChIKey of 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
The InChIKey is KLYRBJYSNOPCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3S/c1-9(2)10-3-5-11(6-4-10)14-15(19-20-16(14)18)12-7-13(17)21-8-12/h3-9H,1-2H3,(H3,18,19,20).
What are the key properties of 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine?
5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine has a molecular weight of 409.30 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodothiophen-3-yl)-4-(4-propan-2-ylphenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 79691861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).