3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate

C13H15N3O3 — CID 75519742

IUPAC3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCCCn2cccn2)cc(=O)[nH]1
InChIInChI=1S/C13H15N3O3/c1-10-8-11(9-12(17)15-10)13(18)19-7-3-6-16-5-2-4-14-16/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,17)
InChIKeyIFQKMJKEZDRLNF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.13
Rot. Bonds5

About 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate

3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 75519742) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Name3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
PubChem CID75519742
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCCCn2cccn2)cc(=O)[nH]1
InChIInChI=1S/C13H15N3O3/c1-10-8-11(9-12(17)15-10)13(18)19-7-3-6-16-5-2-4-14-16/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,17)
InChIKeyIFQKMJKEZDRLNF-UHFFFAOYSA-N
XLogP1.13
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate (CID 75519742) is 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate is Cc1cc(C(=O)OCCCn2cccn2)cc(=O)[nH]1.
What is the InChIKey of 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is IFQKMJKEZDRLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10-8-11(9-12(17)15-10)13(18)19-7-3-6-16-5-2-4-14-16/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,17).
What are the key properties of 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate?
3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 75519742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).