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

C20H16BrN5O2S — CID 122305626

IUPAC4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(Oc3ccc(NC(=O)c4cc(Br)cs4)cc3)nn2)n1
InChIInChI=1S/C20H16BrN5O2S/c1-12-9-13(2)26(25-12)18-7-8-19(24-23-18)28-16-5-3-15(4-6-16)22-20(27)17-10-14(21)11-29-17/h3-11H,1-2H3,(H,22,27)
InChIKeyRTNKMBSMQHGLKI-UHFFFAOYSA-N
MW470.35 g/mol
LogP5.15
Rot. Bonds5

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

4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide (PubChem CID 122305626) has the molecular formula C20H16BrN5O2S and a molecular weight of 470.35 g/mol. Its IUPAC name is 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide
PubChem CID122305626
Molecular FormulaC20H16BrN5O2S
Molecular Weight470.35 g/mol
Exact Mass469.02
IUPAC Name4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(Oc3ccc(NC(=O)c4cc(Br)cs4)cc3)nn2)n1
InChIInChI=1S/C20H16BrN5O2S/c1-12-9-13(2)26(25-12)18-7-8-19(24-23-18)28-16-5-3-15(4-6-16)22-20(27)17-10-14(21)11-29-17/h3-11H,1-2H3,(H,22,27)
InChIKeyRTNKMBSMQHGLKI-UHFFFAOYSA-N
XLogP5.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-phenoxybenzamide
CID 122305588
4-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122305395
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-3-thiophen-2-ylurea
CID 122305717
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-1,2-oxazole-5-carboxamide
CID 122305535
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-3,4-dimethoxybenzamide
CID 122305386
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]furan-2-carboxamide
CID 122305413
1-(3,5-difluorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
CID 122305448
1-(3,5-dimethoxyphenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
CID 122305444
4-cyano-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122305592
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]pentanamide
CID 122305368
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 122305406
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 122305538

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide (CID 122305626) is 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide is Cc1cc(C)n(-c2ccc(Oc3ccc(NC(=O)c4cc(Br)cs4)cc3)nn2)n1.
What is the InChIKey of 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide?
The InChIKey is RTNKMBSMQHGLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2S/c1-12-9-13(2)26(25-12)18-7-8-19(24-23-18)28-16-5-3-15(4-6-16)22-20(27)17-10-14(21)11-29-17/h3-11H,1-2H3,(H,22,27).
What are the key properties of 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide?
4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide has a molecular weight of 470.35 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 122305626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).