5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide

C9H12BrN3OS — CID 130978376

IUPAC5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCSC2)c1Br
InChIInChI=1S/C9H12BrN3OS/c1-13-8(10)7(4-11-13)9(14)12-6-2-3-15-5-6/h4,6H,2-3,5H2,1H3,(H,12,14)
InChIKeySHQDWWRMQBMULF-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.42
Rot. Bonds2

About 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide

5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide (PubChem CID 130978376) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide
PubChem CID130978376
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCSC2)c1Br
InChIInChI=1S/C9H12BrN3OS/c1-13-8(10)7(4-11-13)9(14)12-6-2-3-15-5-6/h4,6H,2-3,5H2,1H3,(H,12,14)
InChIKeySHQDWWRMQBMULF-UHFFFAOYSA-N
XLogP1.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylamino)-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 103064751
5-bromo-2-nitro-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 114194367
5-amino-2-bromo-N-(thiolan-3-yl)benzamide
CID 103062225
4-amino-1-ethyl-N-(thiolan-3-yl)pyrazole-5-carboxamide
CID 103062218
2-bromo-2-methyl-N-(thiolan-3-yl)propanamide
CID 103062720
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
2-[(5-bromo-1-methylpyrazole-4-carbonyl)amino]acetic acid
CID 115048925
cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate
CID 130616659
N-(thiolan-3-yl)-1,2,5-oxadiazole-3-carboxamide
CID 126997753
3-fluoro-2-(methylamino)-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 103064707
5-bromo-1-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 130626828
1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid
CID 105483999

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide (CID 130978376) is 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide is Cn1ncc(C(=O)NC2CCSC2)c1Br.
What is the InChIKey of 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is SHQDWWRMQBMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c1-13-8(10)7(4-11-13)9(14)12-6-2-3-15-5-6/h4,6H,2-3,5H2,1H3,(H,12,14).
What are the key properties of 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide?
5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 290.19 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-N-(thiolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 130978376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).