N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide

C14H16FN3O3S — CID 46982293

IUPACN-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide
SMILESCc1cnn(Cc2cccc(F)c2)c1NC(=O)CS(C)(=O)=O
InChIInChI=1S/C14H16FN3O3S/c1-10-7-16-18(8-11-4-3-5-12(15)6-11)14(10)17-13(19)9-22(2,20)21/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyAJTSQVULLCYUQY-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.36
Rot. Bonds5

About N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide

N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide (PubChem CID 46982293) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide
PubChem CID46982293
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide
SMILESCc1cnn(Cc2cccc(F)c2)c1NC(=O)CS(C)(=O)=O
InChIInChI=1S/C14H16FN3O3S/c1-10-7-16-18(8-11-4-3-5-12(15)6-11)14(10)17-13(19)9-22(2,20)21/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyAJTSQVULLCYUQY-UHFFFAOYSA-N
XLogP1.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide (CID 46982293) is N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide is Cc1cnn(Cc2cccc(F)c2)c1NC(=O)CS(C)(=O)=O.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide?
The InChIKey is AJTSQVULLCYUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-10-7-16-18(8-11-4-3-5-12(15)6-11)14(10)17-13(19)9-22(2,20)21/h3-7H,8-9H2,1-2H3,(H,17,19).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide?
N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide has a molecular weight of 325.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 46982293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).