N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide

C18H16IN3OS — CID 2742763

IUPACN-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide
SMILESO=C(Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1)C1CCC1
InChIInChI=1S/C18H16IN3OS/c19-13-6-8-14(9-7-13)22-17(20-18(23)12-3-1-4-12)11-15(21-22)16-5-2-10-24-16/h2,5-12H,1,3-4H2,(H,20,23)
InChIKeyNNXRWKMFVNCLMP-UHFFFAOYSA-N
MW449.32 g/mol
LogP4.94
Rot. Bonds4

About N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide

N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide (PubChem CID 2742763) has the molecular formula C18H16IN3OS and a molecular weight of 449.32 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide
PubChem CID2742763
Molecular FormulaC18H16IN3OS
Molecular Weight449.32 g/mol
Exact Mass449.01
IUPAC NameN-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide
SMILESO=C(Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1)C1CCC1
InChIInChI=1S/C18H16IN3OS/c19-13-6-8-14(9-7-13)22-17(20-18(23)12-3-1-4-12)11-15(21-22)16-5-2-10-24-16/h2,5-12H,1,3-4H2,(H,20,23)
InChIKeyNNXRWKMFVNCLMP-UHFFFAOYSA-N
XLogP4.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide?
The IUPAC name of N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide (CID 2742763) is N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide is O=C(Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1)C1CCC1.
What is the InChIKey of N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide?
The InChIKey is NNXRWKMFVNCLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3OS/c19-13-6-8-14(9-7-13)22-17(20-18(23)12-3-1-4-12)11-15(21-22)16-5-2-10-24-16/h2,5-12H,1,3-4H2,(H,20,23).
What are the key properties of N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide?
N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide has a molecular weight of 449.32 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 2742763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).