(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid

C15H16BrN3O4 — CID 124702289

IUPAC(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C15H16BrN3O4/c16-10-7-17-18(8-10)9-11-4-5-13(23-11)14(20)19-6-2-1-3-12(19)15(21)22/h4-5,7-8,12H,1-3,6,9H2,(H,21,22)/t12-/m0/s1
InChIKeyHCIJJGFLZMUHOR-LBPRGKRZSA-N
MW382.21 g/mol
LogP2.37
Rot. Bonds4

About (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid

(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid (PubChem CID 124702289) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
PubChem CID124702289
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C15H16BrN3O4/c16-10-7-17-18(8-10)9-11-4-5-13(23-11)14(20)19-6-2-1-3-12(19)15(21)22/h4-5,7-8,12H,1-3,6,9H2,(H,21,22)/t12-/m0/s1
InChIKeyHCIJJGFLZMUHOR-LBPRGKRZSA-N
XLogP2.37
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 56725942
(2R)-4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]morpholine-2-carboxylic acid
CID 129415641
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
CID 114239693
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 3574616
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356795
1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355659
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
5-[(4-bromopyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]furan-2-carboxamide
CID 86961074
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 86895803
(2R)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370875
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 95280433

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid (CID 124702289) is (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1ccc(Cn2cc(Br)cn2)o1.
What is the InChIKey of (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is HCIJJGFLZMUHOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c16-10-7-17-18(8-10)9-11-4-5-13(23-11)14(20)19-6-2-1-3-12(19)15(21)22/h4-5,7-8,12H,1-3,6,9H2,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 124702289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).