4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole

C16H15IN4S2 — CID 67207329

IUPAC4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole
SMILESCc1c(I)cnn1-c1cccs1.Cc1ccnn1-c1cccs1
InChIInChI=1S/C8H7IN2S.C8H8N2S/c1-6-7(9)5-10-11(6)8-3-2-4-12-8;1-7-4-5-9-10(7)8-3-2-6-11-8/h2-5H,1H3;2-6H,1H3
InChIKeyKTNDYECWGRNJGX-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.09
Rot. Bonds2

About 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole

4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole (PubChem CID 67207329) has the molecular formula C16H15IN4S2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole
PubChem CID67207329
Molecular FormulaC16H15IN4S2
Molecular Weight454.36 g/mol
Exact Mass453.98
IUPAC Name4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole
SMILESCc1c(I)cnn1-c1cccs1.Cc1ccnn1-c1cccs1
InChIInChI=1S/C8H7IN2S.C8H8N2S/c1-6-7(9)5-10-11(6)8-3-2-4-12-8;1-7-4-5-9-10(7)8-3-2-6-11-8/h2-5H,1H3;2-6H,1H3
InChIKeyKTNDYECWGRNJGX-UHFFFAOYSA-N
XLogP5.09
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole?
The IUPAC name of 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole (CID 67207329) is 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole.
What is the SMILES notation for 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole?
The canonical SMILES for 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole is Cc1c(I)cnn1-c1cccs1.Cc1ccnn1-c1cccs1.
What is the InChIKey of 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole?
The InChIKey is KTNDYECWGRNJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2S.C8H8N2S/c1-6-7(9)5-10-11(6)8-3-2-4-12-8;1-7-4-5-9-10(7)8-3-2-6-11-8/h2-5H,1H3;2-6H,1H3.
What are the key properties of 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole?
4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole has a molecular weight of 454.36 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methyl-1-thiophen-2-ylpyrazole;5-methyl-1-thiophen-2-ylpyrazole is sourced from PubChem (CID 67207329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).