3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate

C15H19N3O3 — CID 86789907

IUPAC3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCCCc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C15H19N3O3/c1-10-7-11(2)17-14(19)13(10)15(20)21-6-4-5-12-8-16-18(3)9-12/h7-9H,4-6H2,1-3H3,(H,17,19)
InChIKeyQHIBOZNOKIIANB-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.51
Rot. Bonds5

About 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate

3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 86789907) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID86789907
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCCCc2cnn(C)c2)c(=O)[nH]1
InChIInChI=1S/C15H19N3O3/c1-10-7-11(2)17-14(19)13(10)15(20)21-6-4-5-12-8-16-18(3)9-12/h7-9H,4-6H2,1-3H3,(H,17,19)
InChIKeyQHIBOZNOKIIANB-UHFFFAOYSA-N
XLogP1.51
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.51
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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Related Compounds

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CID 103720457
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CID 103003963
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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate (CID 86789907) is 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCCCc2cnn(C)c2)c(=O)[nH]1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QHIBOZNOKIIANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-7-11(2)17-14(19)13(10)15(20)21-6-4-5-12-8-16-18(3)9-12/h7-9H,4-6H2,1-3H3,(H,17,19).
What are the key properties of 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate?
3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 86789907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).