(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone

C11H15BrN2OS2 — CID 114641542

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)C1CSCCS1
InChIInChI=1S/C11H15BrN2OS2/c1-7(2)14-10(8(12)5-13-14)11(15)9-6-16-3-4-17-9/h5,7,9H,3-4,6H2,1-2H3
InChIKeyYVBFTNUHNJWIHT-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.26
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone (PubChem CID 114641542) has the molecular formula C11H15BrN2OS2 and a molecular weight of 335.29 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone
PubChem CID114641542
Molecular FormulaC11H15BrN2OS2
Molecular Weight335.29 g/mol
Exact Mass333.98
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)C1CSCCS1
InChIInChI=1S/C11H15BrN2OS2/c1-7(2)14-10(8(12)5-13-14)11(15)9-6-16-3-4-17-9/h5,7,9H,3-4,6H2,1-2H3
InChIKeyYVBFTNUHNJWIHT-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
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CID 114669872
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
CID 114639673
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 114642283
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopentyl)methanone
CID 107187514
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone
CID 115805405
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
CID 114641823
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641811
1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641533
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone (CID 114641542) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone is CC(C)n1ncc(Br)c1C(=O)C1CSCCS1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone?
The InChIKey is YVBFTNUHNJWIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS2/c1-7(2)14-10(8(12)5-13-14)11(15)9-6-16-3-4-17-9/h5,7,9H,3-4,6H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone has a molecular weight of 335.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone is sourced from PubChem (CID 114641542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).