5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one

C10H13N3OS — CID 82879988

IUPAC5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2nccs2)[nH]1
InChIInChI=1S/C10H13N3OS/c1-10(2,3)7-6-8(14)13(12-7)9-11-4-5-15-9/h4-6,12H,1-3H3
InChIKeyIVBVXMMUNFMVNP-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.92
Rot. Bonds1

About 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one

5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 82879988) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one
PubChem CID82879988
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2nccs2)[nH]1
InChIInChI=1S/C10H13N3OS/c1-10(2,3)7-6-8(14)13(12-7)9-11-4-5-15-9/h4-6,12H,1-3H3
InChIKeyIVBVXMMUNFMVNP-UHFFFAOYSA-N
XLogP1.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 82879988) is 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one is CC(C)(C)c1cc(=O)n(-c2nccs2)[nH]1.
What is the InChIKey of 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one?
The InChIKey is IVBVXMMUNFMVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-10(2,3)7-6-8(14)13(12-7)9-11-4-5-15-9/h4-6,12H,1-3H3.
What are the key properties of 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one?
5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 223.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 82879988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).