N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide

C20H16FN5O2S — CID 2801182

IUPACN-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide
SMILESCc1nn(C)c(=O)c(NC(=O)c2ccc(F)cc2)c1-c1cc(-c2ccsc2)n[nH]1
InChIInChI=1S/C20H16FN5O2S/c1-11-17(16-9-15(23-24-16)13-7-8-29-10-13)18(20(28)26(2)25-11)22-19(27)12-3-5-14(21)6-4-12/h3-10H,1-2H3,(H,22,27)(H,23,24)
InChIKeyZRWUVJFJPPCTRV-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.60
Rot. Bonds4

About N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide

N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide (PubChem CID 2801182) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide
PubChem CID2801182
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC NameN-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide
SMILESCc1nn(C)c(=O)c(NC(=O)c2ccc(F)cc2)c1-c1cc(-c2ccsc2)n[nH]1
InChIInChI=1S/C20H16FN5O2S/c1-11-17(16-9-15(23-24-16)13-7-8-29-10-13)18(20(28)26(2)25-11)22-19(27)12-3-5-14(21)6-4-12/h3-10H,1-2H3,(H,22,27)(H,23,24)
InChIKeyZRWUVJFJPPCTRV-UHFFFAOYSA-N
XLogP3.60
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide (CID 2801182) is N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide is Cc1nn(C)c(=O)c(NC(=O)c2ccc(F)cc2)c1-c1cc(-c2ccsc2)n[nH]1.
What is the InChIKey of N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide?
The InChIKey is ZRWUVJFJPPCTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-11-17(16-9-15(23-24-16)13-7-8-29-10-13)18(20(28)26(2)25-11)22-19(27)12-3-5-14(21)6-4-12/h3-10H,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide?
N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide has a molecular weight of 409.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-3-oxo-5-(3-thiophen-3-yl-1H-pyrazol-5-yl)pyridazin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 2801182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).