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

C11H9Br3N2OS — CID 115805300

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H9Br3N2OS/c1-5(2)16-9(7(13)4-15-16)10(17)8-3-6(12)11(14)18-8/h3-5H,1-2H3
InChIKeyHRQCYIVPOGHZRX-UHFFFAOYSA-N
MW456.99 g/mol
LogP5.04
Rot. Bonds3

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

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone (PubChem CID 115805300) has the molecular formula C11H9Br3N2OS and a molecular weight of 456.99 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
PubChem CID115805300
Molecular FormulaC11H9Br3N2OS
Molecular Weight456.99 g/mol
Exact Mass453.80
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H9Br3N2OS/c1-5(2)16-9(7(13)4-15-16)10(17)8-3-6(12)11(14)18-8/h3-5H,1-2H3
InChIKeyHRQCYIVPOGHZRX-UHFFFAOYSA-N
XLogP5.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967808
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-iodothiophen-3-yl)methanone
CID 115805479
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 114671265
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103407932
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
CID 115805489
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114671097
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,3-diethylpyrazol-5-yl)methanone
CID 105130796
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 105130889

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone (CID 115805300) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone is CC(C)n1ncc(Br)c1C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone?
The InChIKey is HRQCYIVPOGHZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br3N2OS/c1-5(2)16-9(7(13)4-15-16)10(17)8-3-6(12)11(14)18-8/h3-5H,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone has a molecular weight of 456.99 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone is sourced from PubChem (CID 115805300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).