N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

C20H20FN7OS — CID 42406987

IUPACN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)CSc1ccc2nnc(C)n2n1
InChIInChI=1S/C20H20FN7OS/c1-12-17(13(2)27(25-12)16-6-4-15(21)5-7-16)10-22-19(29)11-30-20-9-8-18-24-23-14(3)28(18)26-20/h4-9H,10-11H2,1-3H3,(H,22,29)
InChIKeyBQLQGTFDUYNSAA-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.78
Rot. Bonds6

About N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 42406987) has the molecular formula C20H20FN7OS and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID42406987
Molecular FormulaC20H20FN7OS
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC NameN-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)CSc1ccc2nnc(C)n2n1
InChIInChI=1S/C20H20FN7OS/c1-12-17(13(2)27(25-12)16-6-4-15(21)5-7-16)10-22-19(29)11-30-20-9-8-18-24-23-14(3)28(18)26-20/h4-9H,10-11H2,1-3H3,(H,22,29)
InChIKeyBQLQGTFDUYNSAA-UHFFFAOYSA-N
XLogP2.78
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
CID 26349215
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 118782252
ethyl 2-[[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]acetate
CID 7117984
2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 42344567
N-[(4-fluorophenyl)methyl]-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190507
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 154571332
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CID 18554183
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
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CID 17474976
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CID 46972814

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 42406987) is N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)CSc1ccc2nnc(C)n2n1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is BQLQGTFDUYNSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7OS/c1-12-17(13(2)27(25-12)16-6-4-15(21)5-7-16)10-22-19(29)11-30-20-9-8-18-24-23-14(3)28(18)26-20/h4-9H,10-11H2,1-3H3,(H,22,29).
What are the key properties of N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 425.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 42406987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).