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

C15H23N3O3S — CID 42940634

IUPACN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)12-8-13(16-14(19)10-4-5-10)18(17-12)11-6-7-22(20,21)9-11/h8,10-11H,4-7,9H2,1-3H3,(H,16,19)
InChIKeyNHWKHTGZMUBCHT-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.89
Rot. Bonds3

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

N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide (PubChem CID 42940634) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
PubChem CID42940634
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)12-8-13(16-14(19)10-4-5-10)18(17-12)11-6-7-22(20,21)9-11/h8,10-11H,4-7,9H2,1-3H3,(H,16,19)
InChIKeyNHWKHTGZMUBCHT-UHFFFAOYSA-N
XLogP1.89
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
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
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
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-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide (CID 42940634) is N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide is CC(C)(C)c1cc(NC(=O)C2CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide?
The InChIKey is NHWKHTGZMUBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)12-8-13(16-14(19)10-4-5-10)18(17-12)11-6-7-22(20,21)9-11/h8,10-11H,4-7,9H2,1-3H3,(H,16,19).
What are the key properties of N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide?
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide has a molecular weight of 325.43 g/mol, XLogP of 1.89, 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-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 42940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).