N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide

C21H29N3O3S — CID 51955986

IUPACN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide
SMILESCC(C)(C)c1cc(NC(=O)CCCc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)18-14-19(24(23-18)17-12-13-28(26,27)15-17)22-20(25)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13,15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyVGHYWOBWBHSORX-KRWDZBQOSA-N
MW403.55 g/mol
LogP3.50
Rot. Bonds6

About N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide (PubChem CID 51955986) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide
PubChem CID51955986
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide
SMILESCC(C)(C)c1cc(NC(=O)CCCc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)18-14-19(24(23-18)17-12-13-28(26,27)15-17)22-20(25)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13,15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyVGHYWOBWBHSORX-KRWDZBQOSA-N
XLogP3.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756245
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenylacetamide
CID 3373386
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-ethylbutanamide
CID 4390646
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)isobutyramide
CID 4462899
2,2-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]propanamide
CID 4577202
N-(5,5-dioxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)pivalamide
CID 5140889
3-methyl-N-(5-oxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)butanamide
CID 756241
3-cyclohexyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 2160264
3-cyclohexyl-N-(2-(4-fluorophenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)propanamide
CID 2160265
3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]propanamide
CID 3243981
2-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3245890
N-(2-(tert-butyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-phenylbutanamide
CID 3248492

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide?
The IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide (CID 51955986) is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide is CC(C)(C)c1cc(NC(=O)CCCc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide?
The InChIKey is VGHYWOBWBHSORX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-21(2,3)18-14-19(24(23-18)17-12-13-28(26,27)15-17)22-20(25)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13,15H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide?
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide has a molecular weight of 403.55 g/mol, XLogP of 3.50, 6 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-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide is sourced from PubChem (CID 51955986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).