N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide

C20H15ClFN5OS — CID 30860890

IUPACN-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(Cl)c2)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN5OS/c1-12-17-10-23-27(16-7-5-14(22)6-8-16)19(17)20(26-25-12)29-11-18(28)24-15-4-2-3-13(21)9-15/h2-10H,11H2,1H3,(H,24,28)
InChIKeyOUBJKSILSGPNFN-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.65
Rot. Bonds5

About N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide

N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide (PubChem CID 30860890) has the molecular formula C20H15ClFN5OS and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide
PubChem CID30860890
Molecular FormulaC20H15ClFN5OS
Molecular Weight427.89 g/mol
Exact Mass427.07
IUPAC NameN-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(Cl)c2)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN5OS/c1-12-17-10-23-27(16-7-5-14(22)6-8-16)19(17)20(26-25-12)29-11-18(28)24-15-4-2-3-13(21)9-15/h2-10H,11H2,1H3,(H,24,28)
InChIKeyOUBJKSILSGPNFN-UHFFFAOYSA-N
XLogP4.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide (CID 30860890) is N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide is Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide?
The InChIKey is OUBJKSILSGPNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5OS/c1-12-17-10-23-27(16-7-5-14(22)6-8-16)19(17)20(26-25-12)29-11-18(28)24-15-4-2-3-13(21)9-15/h2-10H,11H2,1H3,(H,24,28).
What are the key properties of N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide?
N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide has a molecular weight of 427.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[1-(4-fluorophenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide is sourced from PubChem (CID 30860890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).