4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide

C10H14BrN3O3S — CID 45147682

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H14BrN3O3S/c1-2-14-5-8(11)9(13-14)10(15)12-7-3-4-18(16,17)6-7/h5,7H,2-4,6H2,1H3,(H,12,15)
InChIKeyWCDCOKNRVIRPCY-UHFFFAOYSA-N
MW336.21 g/mol
LogP0.58
Rot. Bonds3

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide (PubChem CID 45147682) has the molecular formula C10H14BrN3O3S and a molecular weight of 336.21 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
PubChem CID45147682
Molecular FormulaC10H14BrN3O3S
Molecular Weight336.21 g/mol
Exact Mass334.99
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H14BrN3O3S/c1-2-14-5-8(11)9(13-14)10(15)12-7-3-4-18(16,17)6-7/h5,7H,2-4,6H2,1H3,(H,12,15)
InChIKeyWCDCOKNRVIRPCY-UHFFFAOYSA-N
XLogP0.58
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrazole-3-carboxamide
CID 65358133
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
3-bromo-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 103980277
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640729
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 17409229
N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide
CID 19267269
5-bromo-N-(1,1-dioxothiolan-3-yl)-2-(ethylamino)pyridine-3-carboxamide
CID 62186912
4-amino-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-5-carboxamide
CID 65357083
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-(1,1-dioxothiolan-3-yl)-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 42649336
N-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 42534504

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide (CID 45147682) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is WCDCOKNRVIRPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3S/c1-2-14-5-8(11)9(13-14)10(15)12-7-3-4-18(16,17)6-7/h5,7H,2-4,6H2,1H3,(H,12,15).
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 336.21 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 45147682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).