5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide

C20H26ClN3O4S — CID 124844352

IUPAC5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide
SMILESCC[C@H](C)[C@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H26ClN3O4S/c1-3-13(2)18(11-25)22-20(26)17-10-19(14-4-6-15(21)7-5-14)24(23-17)16-8-9-29(27,28)12-16/h4-7,10,13,16,18,25H,3,8-9,11-12H2,1-2H3,(H,22,26)/t13-,16+,18-/m0/s1
InChIKeyGCNJGALYGGLTRY-XCRHUMRWSA-N
MW439.97 g/mol
LogP2.70
Rot. Bonds7

About 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide (PubChem CID 124844352) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide
PubChem CID124844352
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide
SMILESCC[C@H](C)[C@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H26ClN3O4S/c1-3-13(2)18(11-25)22-20(26)17-10-19(14-4-6-15(21)7-5-14)24(23-17)16-8-9-29(27,28)12-16/h4-7,10,13,16,18,25H,3,8-9,11-12H2,1-2H3,(H,22,26)/t13-,16+,18-/m0/s1
InChIKeyGCNJGALYGGLTRY-XCRHUMRWSA-N
XLogP2.70
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pyrazole-3-carboxamide
CID 124854826
N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 110295336
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide (CID 124844352) is 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide is CC[C@H](C)[C@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide?
The InChIKey is GCNJGALYGGLTRY-XCRHUMRWSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-3-13(2)18(11-25)22-20(26)17-10-19(14-4-6-15(21)7-5-14)24(23-17)16-8-9-29(27,28)12-16/h4-7,10,13,16,18,25H,3,8-9,11-12H2,1-2H3,(H,22,26)/t13-,16+,18-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 124844352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).