2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid

C16H19N5O3 — CID 122191473

IUPAC2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESCCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIInChI=1S/C16H19N5O3/c1-2-3-15(22)20-7-5-12(9-20)21-10-14(18-19-21)13-8-11(16(23)24)4-6-17-13/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,23,24)
InChIKeyNCIQRMKKGHHIDU-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.61
Rot. Bonds5

About 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid

2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191473) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191473
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESCCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIInChI=1S/C16H19N5O3/c1-2-3-15(22)20-7-5-12(9-20)21-10-14(18-19-21)13-8-11(16(23)24)4-6-17-13/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,23,24)
InChIKeyNCIQRMKKGHHIDU-UHFFFAOYSA-N
XLogP1.61
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191473) is 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1.
What is the InChIKey of 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is NCIQRMKKGHHIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-2-3-15(22)20-7-5-12(9-20)21-10-14(18-19-21)13-8-11(16(23)24)4-6-17-13/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,23,24).
What are the key properties of 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).