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

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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).