(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone

C9H11BrN2OS — CID 114641811

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
SMILESCn1ncc(Br)c1C(=O)C1CCCS1
InChIInChI=1S/C9H11BrN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7H,2-4H2,1H3
InChIKeyQSSLDYYXJSZCBH-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.26
Rot. Bonds2

About (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone

(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone (PubChem CID 114641811) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
PubChem CID114641811
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
SMILESCn1ncc(Br)c1C(=O)C1CCCS1
InChIInChI=1S/C9H11BrN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7H,2-4H2,1H3
InChIKeyQSSLDYYXJSZCBH-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641810
(4-methoxy-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641814
(4-bromo-1-methylpyrazol-5-yl)-(2-methylpyrrolidin-3-yl)methanone
CID 114670272
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
CID 114645036
4-bromo-1-methyl-N-[(3R)-2-oxothiolan-3-yl]pyrazole-5-carboxamide
CID 752986
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone
CID 114641542
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
CID 114641823
(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone
CID 115814808
pyrimidin-5-yl(thiolan-2-yl)methanone
CID 80622174
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114640383
4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
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-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone (CID 114641811) is (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone is Cn1ncc(Br)c1C(=O)C1CCCS1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
The InChIKey is QSSLDYYXJSZCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7H,2-4H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone has a molecular weight of 275.17 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 114641811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).