1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea

C21H14IN5OS — CID 2742765

IUPAC1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea
SMILESN#Cc1ccccc1NC(=O)Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1
InChIInChI=1S/C21H14IN5OS/c22-15-7-9-16(10-8-15)27-20(12-18(26-27)19-6-3-11-29-19)25-21(28)24-17-5-2-1-4-14(17)13-23/h1-12H,(H2,24,25,28)
InChIKeyGGWJVFWJHOTWTG-UHFFFAOYSA-N
MW511.35 g/mol
LogP5.72
Rot. Bonds4

About 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea

1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea (PubChem CID 2742765) has the molecular formula C21H14IN5OS and a molecular weight of 511.35 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea
PubChem CID2742765
Molecular FormulaC21H14IN5OS
Molecular Weight511.35 g/mol
Exact Mass511.00
IUPAC Name1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea
SMILESN#Cc1ccccc1NC(=O)Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1
InChIInChI=1S/C21H14IN5OS/c22-15-7-9-16(10-8-15)27-20(12-18(26-27)19-6-3-11-29-19)25-21(28)24-17-5-2-1-4-14(17)13-23/h1-12H,(H2,24,25,28)
InChIKeyGGWJVFWJHOTWTG-UHFFFAOYSA-N
XLogP5.72
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea?
The IUPAC name of 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea (CID 2742765) is 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea?
The canonical SMILES for 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea is N#Cc1ccccc1NC(=O)Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1.
What is the InChIKey of 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea?
The InChIKey is GGWJVFWJHOTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14IN5OS/c22-15-7-9-16(10-8-15)27-20(12-18(26-27)19-6-3-11-29-19)25-21(28)24-17-5-2-1-4-14(17)13-23/h1-12H,(H2,24,25,28).
What are the key properties of 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea?
1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea has a molecular weight of 511.35 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 2742765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).