N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

C22H31N3O6S — CID 43042288

IUPACN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2cc(C(C)(C)C)nn2C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O6S/c1-22(2,3)18-12-19(25(24-18)15-7-8-32(27,28)13-15)23-20(26)11-14-9-16(29-4)21(31-6)17(10-14)30-5/h9-10,12,15H,7-8,11,13H2,1-6H3,(H,23,26)
InChIKeyOCYIYKBUGSDTDS-UHFFFAOYSA-N
MW465.57 g/mol
LogP2.75
Rot. Bonds7

About N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 43042288) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID43042288
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2cc(C(C)(C)C)nn2C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O6S/c1-22(2,3)18-12-19(25(24-18)15-7-8-32(27,28)13-15)23-20(26)11-14-9-16(29-4)21(31-6)17(10-14)30-5/h9-10,12,15H,7-8,11,13H2,1-6H3,(H,23,26)
InChIKeyOCYIYKBUGSDTDS-UHFFFAOYSA-N
XLogP2.75
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43045512
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 33365211
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 43042288) is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)Nc2cc(C(C)(C)C)nn2C2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is OCYIYKBUGSDTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-22(2,3)18-12-19(25(24-18)15-7-8-32(27,28)13-15)23-20(26)11-14-9-16(29-4)21(31-6)17(10-14)30-5/h9-10,12,15H,7-8,11,13H2,1-6H3,(H,23,26).
What are the key properties of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 465.57 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 43042288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).