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

C20H27N3O5S — CID 18146956

IUPACN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2cc(C(C)(C)C)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)17-11-18(23(22-17)14-9-10-29(25,26)13-14)21-19(24)12-28-16-7-5-15(27-4)6-8-16/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,24)
InChIKeyZXTOJNUEUJKTCS-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.57
Rot. Bonds6

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

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 18146956) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
PubChem CID18146956
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2cc(C(C)(C)C)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)17-11-18(23(22-17)14-9-10-29(25,26)13-14)21-19(24)12-28-16-7-5-15(27-4)6-8-16/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,24)
InChIKeyZXTOJNUEUJKTCS-UHFFFAOYSA-N
XLogP2.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
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-(3,4,5-trimethoxyphenyl)acetamide
CID 43042288
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]pentanamide
CID 35785548
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 43042301
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
2-(4-chlorophenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 56729335
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 51065169

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide (CID 18146956) is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)Nc2cc(C(C)(C)C)nn2C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is ZXTOJNUEUJKTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-20(2,3)17-11-18(23(22-17)14-9-10-29(25,26)13-14)21-19(24)12-28-16-7-5-15(27-4)6-8-16/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,21,24).
What are the key properties of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide?
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 421.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 18146956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).