N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide

C20H16ClN3OS — CID 134792372

IUPACN-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc(-c2cccs2)c2cccn2n1
InChIInChI=1S/C20H16ClN3OS/c21-15-7-5-14(6-8-15)9-10-22-20(25)17-13-16(19-4-2-12-26-19)18-3-1-11-24(18)23-17/h1-8,11-13H,9-10H2,(H,22,25)
InChIKeyIOYDBJALUHLFFX-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.69
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 134792372) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID134792372
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc(-c2cccs2)c2cccn2n1
InChIInChI=1S/C20H16ClN3OS/c21-15-7-5-14(6-8-15)9-10-22-20(25)17-13-16(19-4-2-12-26-19)18-3-1-11-24(18)23-17/h1-8,11-13H,9-10H2,(H,22,25)
InChIKeyIOYDBJALUHLFFX-UHFFFAOYSA-N
XLogP4.69
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide (CID 134792372) is N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1cc(-c2cccs2)c2cccn2n1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is IOYDBJALUHLFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c21-15-7-5-14(6-8-15)9-10-22-20(25)17-13-16(19-4-2-12-26-19)18-3-1-11-24(18)23-17/h1-8,11-13H,9-10H2,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 381.89 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-thiophen-2-ylpyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 134792372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).