N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide

C21H21ClFN3O3S — CID 60516375

IUPACN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21ClFN3O3S/c1-21(2,3)18-12-19(26(25-18)16-8-6-15(23)7-9-16)24-20(27)13-30(28,29)17-10-4-14(22)5-11-17/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyROKVKGZAZOEESX-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.37
Rot. Bonds5

About N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide (PubChem CID 60516375) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide
PubChem CID60516375
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21ClFN3O3S/c1-21(2,3)18-12-19(26(25-18)16-8-6-15(23)7-9-16)24-20(27)13-30(28,29)17-10-4-14(22)5-11-17/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyROKVKGZAZOEESX-UHFFFAOYSA-N
XLogP4.37
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42734922
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-5-methoxypentanamide
CID 86871838
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[ethyl-[(3-fluorophenyl)carbamoyl]amino]acetamide
CID 42731930
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46427596
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-4-oxo-4-piperidin-1-ylbutanamide
CID 4613049
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide
CID 55760969
4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3525101

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide (CID 60516375) is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide is CC(C)(C)c1cc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide?
The InChIKey is ROKVKGZAZOEESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c1-21(2,3)18-12-19(26(25-18)16-8-6-15(23)7-9-16)24-20(27)13-30(28,29)17-10-4-14(22)5-11-17/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide?
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide has a molecular weight of 449.94 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide is sourced from PubChem (CID 60516375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).