2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide

C21H18FN5OS — CID 3226598

IUPAC2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(F)cc3)c3ccccc23)n1
InChIInChI=1S/C21H18FN5OS/c1-13-11-14(2)27(26-13)20-17-5-3-4-6-18(17)21(25-24-20)29-12-19(28)23-16-9-7-15(22)8-10-16/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyCBXYGCUTEJAFEC-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.30
Rot. Bonds5

About 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 3226598) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID3226598
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(F)cc3)c3ccccc23)n1
InChIInChI=1S/C21H18FN5OS/c1-13-11-14(2)27(26-13)20-17-5-3-4-6-18(17)21(25-24-20)29-12-19(28)23-16-9-7-15(22)8-10-16/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyCBXYGCUTEJAFEC-UHFFFAOYSA-N
XLogP4.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 646149
N-(4-hydroxyphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 5291265
N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
N-(4-fluorophenyl)-2-[[2-(2-methylquinazolin-4-yl)sulfanylacetyl]amino]acetamide
CID 7145882
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
4-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)phthalazin-1-amine
CID 20959219
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 4018608
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3266954
N-(4-fluorophenyl)-2-(4-phenylquinazolin-2-yl)sulfanylacetamide
CID 3359750
N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580579
2-(4-fluorophenyl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7228912

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 3226598) is 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide is Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(F)cc3)c3ccccc23)n1.
What is the InChIKey of 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is CBXYGCUTEJAFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13-11-14(2)27(26-13)20-17-5-3-4-6-18(17)21(25-24-20)29-12-19(28)23-16-9-7-15(22)8-10-16/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 407.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3226598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).