4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide

C16H17BrN6OS — CID 122293129

IUPAC4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(NCCNC(=O)c3cc(Br)cs3)nn2)n1
InChIInChI=1S/C16H17BrN6OS/c1-10-7-11(2)23(22-10)15-4-3-14(20-21-15)18-5-6-19-16(24)13-8-12(17)9-25-13/h3-4,7-9H,5-6H2,1-2H3,(H,18,20)(H,19,24)
InChIKeyKAWYYTIYINRCHV-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.95
Rot. Bonds6

About 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 122293129) has the molecular formula C16H17BrN6OS and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide
PubChem CID122293129
Molecular FormulaC16H17BrN6OS
Molecular Weight421.32 g/mol
Exact Mass420.04
IUPAC Name4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(NCCNC(=O)c3cc(Br)cs3)nn2)n1
InChIInChI=1S/C16H17BrN6OS/c1-10-7-11(2)23(22-10)15-4-3-14(20-21-15)18-5-6-19-16(24)13-8-12(17)9-25-13/h3-4,7-9H,5-6H2,1-2H3,(H,18,20)(H,19,24)
InChIKeyKAWYYTIYINRCHV-UHFFFAOYSA-N
XLogP2.95
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3,4-dimethylbenzamide
CID 16654487
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyridine-4-carboxamide
CID 122292993
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-fluorobenzamide
CID 16654494
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]furan-3-carboxamide
CID 122293107
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654464
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122293158
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylthiophene-2-carboxamide
CID 122289638
4-cyano-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122293094
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 122293045
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]quinoline-2-carboxamide
CID 122293049
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122293156
1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122293004

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide (CID 122293129) is 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide is Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cc(Br)cs3)nn2)n1.
What is the InChIKey of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is KAWYYTIYINRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6OS/c1-10-7-11(2)23(22-10)15-4-3-14(20-21-15)18-5-6-19-16(24)13-8-12(17)9-25-13/h3-4,7-9H,5-6H2,1-2H3,(H,18,20)(H,19,24).
What are the key properties of 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 122293129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).