4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide

C9H10BrN3O2S — CID 752986

IUPAC4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N[C@@H]1CCSC1=O
InChIInChI=1S/C9H10BrN3O2S/c1-13-7(5(10)4-11-13)8(14)12-6-2-3-16-9(6)15/h4,6H,2-3H2,1H3,(H,12,14)/t6-/m1/s1
InChIKeyHWQCZVWUOSMNFE-ZCFIWIBFSA-N
MW304.17 g/mol
LogP0.94
Rot. Bonds2

About 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide

4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide (PubChem CID 752986) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide
PubChem CID752986
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)N[C@@H]1CCSC1=O
InChIInChI=1S/C9H10BrN3O2S/c1-13-7(5(10)4-11-13)8(14)12-6-2-3-16-9(6)15/h4,6H,2-3H2,1H3,(H,12,14)/t6-/m1/s1
InChIKeyHWQCZVWUOSMNFE-ZCFIWIBFSA-N
XLogP0.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641811
2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 3855660
1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one
CID 114668964
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
CID 807808
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 124607487
2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71316399
2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918
4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 19475068
4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide
CID 166241692

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide (CID 752986) is 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)N[C@@H]1CCSC1=O.
What is the InChIKey of 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide?
The InChIKey is HWQCZVWUOSMNFE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-13-7(5(10)4-11-13)8(14)12-6-2-3-16-9(6)15/h4,6H,2-3H2,1H3,(H,12,14)/t6-/m1/s1.
What are the key properties of 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide?
4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide has a molecular weight of 304.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 752986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).