methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate

C18H17BrN4O4 — CID 3814607

IUPACmethyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)Cc2cncc(Br)c2)nc1
InChIInChI=1S/C18H17BrN4O4/c1-27-18(26)13-3-4-15(21-10-13)17(25)23-6-2-5-22(23)16(24)8-12-7-14(19)11-20-9-12/h3-4,7,9-11H,2,5-6,8H2,1H3
InChIKeyRGIOESRQBHEKJK-UHFFFAOYSA-N
MW433.26 g/mol
LogP1.86
Rot. Bonds4

About methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate

methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 3814607) has the molecular formula C18H17BrN4O4 and a molecular weight of 433.26 g/mol. Its IUPAC name is methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID3814607
Molecular FormulaC18H17BrN4O4
Molecular Weight433.26 g/mol
Exact Mass432.04
IUPAC Namemethyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)Cc2cncc(Br)c2)nc1
InChIInChI=1S/C18H17BrN4O4/c1-27-18(26)13-3-4-15(21-10-13)17(25)23-6-2-5-22(23)16(24)8-12-7-14(19)11-20-9-12/h3-4,7,9-11H,2,5-6,8H2,1H3
InChIKeyRGIOESRQBHEKJK-UHFFFAOYSA-N
XLogP1.86
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3791112
methyl 6-[2-(5-methylpyrazine-2-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3777676
methyl 6-[2-(2-ethoxyacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3446587
2-(5-bromo-3-pyridinyl)-1-[2-(3-chloro-2,6-dimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 23910486
methyl 6-[2-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3604391
methyl 6-[2-(2-methylpropylcarbamothioyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3545228
methyl 6-[2-[2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 23965656
2-(5-bromo-3-pyridinyl)-1-piperidin-1-ylethanone
CID 18985988
methyl 6-[2-(3-methyl-2-methylsulfanyl-4-oxoquinazoline-7-carbonyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
CID 3854135
(4-bromophenyl)-[2-(5-methylpyrazine-2-carbonyl)pyrazolidin-1-yl]methanone
CID 3848557
methyl 6-(3,5-dimethylpiperidine-1-carbonyl)pyridine-3-carboxylate
CID 42945586
methyl 6-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxylate
CID 87046966

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate (CID 3814607) is methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCN2C(=O)Cc2cncc(Br)c2)nc1.
What is the InChIKey of methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is RGIOESRQBHEKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4/c1-27-18(26)13-3-4-15(21-10-13)17(25)23-6-2-5-22(23)16(24)8-12-7-14(19)11-20-9-12/h3-4,7,9-11H,2,5-6,8H2,1H3.
What are the key properties of methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 433.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-(5-bromo-3-pyridinyl)acetyl]pyrazolidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 3814607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).