3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide

C22H23FN4O5S — CID 155544585

IUPAC3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCONC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C22H23FN4O5S/c1-14(15-6-10-18(11-7-15)33(30,31)13-21(28)26-32-3)24-22(29)20-12-19(25-27(20)2)16-4-8-17(23)9-5-16/h4-12,14H,13H2,1-3H3,(H,24,29)(H,26,28)/t14-/m1/s1
InChIKeyXKIQODDZLGSGRG-CQSZACIVSA-N
MW474.51 g/mol
LogP2.17
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 155544585) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID155544585
Molecular FormulaC22H23FN4O5S
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCONC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C22H23FN4O5S/c1-14(15-6-10-18(11-7-15)33(30,31)13-21(28)26-32-3)24-22(29)20-12-19(25-27(20)2)16-4-8-17(23)9-5-16/h4-12,14H,13H2,1-3H3,(H,24,29)(H,26,28)/t14-/m1/s1
InChIKeyXKIQODDZLGSGRG-CQSZACIVSA-N
XLogP2.17
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[(1R)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetate
CID 142427917
methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
CID 155540489
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
2-[4-[(1R)-1-[[3-(1H-indol-7-yl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]sulfonylacetic acid
CID 142427779
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90613430
2-(4-fluorophenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7544713
3-(4-tert-butylphenyl)-1-methyl-N-[(1R)-1-phenylethyl]pyrazole-5-carboxamide
CID 93014229
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155537379
3-(4-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 42759669
5-(4-fluorophenyl)-2-phenyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 93009070
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide (CID 155544585) is 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide is CONC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is XKIQODDZLGSGRG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c1-14(15-6-10-18(11-7-15)33(30,31)13-21(28)26-32-3)24-22(29)20-12-19(25-27(20)2)16-4-8-17(23)9-5-16/h4-12,14H,13H2,1-3H3,(H,24,29)(H,26,28)/t14-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 155544585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).