1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone

C13H19BrN4O2 — CID 126901592

IUPAC1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(CN2CC(n3cc(Br)cn3)C2)C1
InChIInChI=1S/C13H19BrN4O2/c1-10(19)17-3-2-13(20,9-17)8-16-6-12(7-16)18-5-11(14)4-15-18/h4-5,12,20H,2-3,6-9H2,1H3
InChIKeyBLAKVSXHESOLAH-UHFFFAOYSA-N
MW343.23 g/mol
LogP0.49
Rot. Bonds3

About 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone

1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 126901592) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID126901592
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(CN2CC(n3cc(Br)cn3)C2)C1
InChIInChI=1S/C13H19BrN4O2/c1-10(19)17-3-2-13(20,9-17)8-16-6-12(7-16)18-5-11(14)4-15-18/h4-5,12,20H,2-3,6-9H2,1H3
InChIKeyBLAKVSXHESOLAH-UHFFFAOYSA-N
XLogP0.49
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[1-[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945554
3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol
CID 126901590
1-[2-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]ethyl]piperidine
CID 126901314
[4-(aminomethyl)oxan-4-yl]-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methanone
CID 120932337
2-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]azetidin-3-yl]methyl]-6-tert-butylpyridazin-3-one
CID 126928025
1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol
CID 126900428
4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 71239827
2-(4-bromopyrazol-1-yl)-6-azaspiro[3.5]nonane-6-carboxylic acid
CID 141355542
1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 126887440
2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 56780744
7-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-1-methylazepan-2-one
CID 126901389

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone (CID 126901592) is 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone is CC(=O)N1CCC(O)(CN2CC(n3cc(Br)cn3)C2)C1.
What is the InChIKey of 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is BLAKVSXHESOLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-10(19)17-3-2-13(20,9-17)8-16-6-12(7-16)18-5-11(14)4-15-18/h4-5,12,20H,2-3,6-9H2,1H3.
What are the key properties of 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 343.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126901592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).