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

C16H25N3O3S — CID 35785568

IUPACN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2CCC2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)13-9-14(17-15(20)11-5-4-6-11)19(18-13)12-7-8-23(21,22)10-12/h9,11-12H,4-8,10H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyXWXISVPXRUPOTM-LBPRGKRZSA-N
MW339.46 g/mol
LogP2.28
Rot. Bonds3

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

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide (PubChem CID 35785568) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
PubChem CID35785568
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2CCC2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)13-9-14(17-15(20)11-5-4-6-11)19(18-13)12-7-8-23(21,22)10-12/h9,11-12H,4-8,10H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyXWXISVPXRUPOTM-LBPRGKRZSA-N
XLogP2.28
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
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]pentanamide
CID 35785548
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]naphthalene-2-carboxamide
CID 30282998
(3R)-N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 31037563
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43042288

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide?
The IUPAC name of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide (CID 35785568) is N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide is CC(C)(C)c1cc(NC(=O)C2CCC2)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]cyclobutanecarboxamide?
The InChIKey is XWXISVPXRUPOTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)13-9-14(17-15(20)11-5-4-6-11)19(18-13)12-7-8-23(21,22)10-12/h9,11-12H,4-8,10H2,1-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide?
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide has a molecular weight of 339.46 g/mol, XLogP of 2.28, 3 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]cyclobutanecarboxamide is sourced from PubChem (CID 35785568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).