1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide

C12H11BrN4O2S — CID 126901123

IUPAC1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CN(C(=O)c3cc(Br)cs3)C2)c1
InChIInChI=1S/C12H11BrN4O2S/c13-8-1-10(20-6-8)12(19)16-4-9(5-16)17-3-7(2-15-17)11(14)18/h1-3,6,9H,4-5H2,(H2,14,18)
InChIKeyRCFYILWQYHKCMA-UHFFFAOYSA-N
MW355.22 g/mol
LogP1.50
Rot. Bonds3

About 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide

1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide (PubChem CID 126901123) has the molecular formula C12H11BrN4O2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide
PubChem CID126901123
Molecular FormulaC12H11BrN4O2S
Molecular Weight355.22 g/mol
Exact Mass353.98
IUPAC Name1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CN(C(=O)c3cc(Br)cs3)C2)c1
InChIInChI=1S/C12H11BrN4O2S/c13-8-1-10(20-6-8)12(19)16-4-9(5-16)17-3-7(2-15-17)11(14)18/h1-3,6,9H,4-5H2,(H2,14,18)
InChIKeyRCFYILWQYHKCMA-UHFFFAOYSA-N
XLogP1.50
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 126900922
1-[1-[1-(4-bromothiophene-2-carbonyl)pyrrolidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126948496
1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 175742679
1-[1-(cycloheptylcarbamoyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 126900915
1-(4-bromothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 56820615
(4-bromothiophen-2-yl)-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
CID 126892447
(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896
[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
CID 119934163
5-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophene-3-carboxamide
CID 124590095
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
CID 95589911
azepan-1-yl-(4-bromothiophen-2-yl)methanone
CID 2225278
[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-(5-cyclopropyl-1,2-oxazol-3-yl)methanone
CID 126901183

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide (CID 126901123) is 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1cnn(C2CN(C(=O)c3cc(Br)cs3)C2)c1.
What is the InChIKey of 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is RCFYILWQYHKCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2S/c13-8-1-10(20-6-8)12(19)16-4-9(5-16)17-3-7(2-15-17)11(14)18/h1-3,6,9H,4-5H2,(H2,14,18).
What are the key properties of 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide?
1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 355.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 126901123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).