2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate

C31H37N5O4 — CID 159204737

IUPAC2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate
SMILESCC(C)(C)C(=O)CC(=O)c1ccccn1.CC(C)(C)c1cc(-c2ccccn2)n[nH]1.COC(=O)c1ccccn1
InChIInChI=1S/C12H15N3.C12H15NO2.C7H7NO2/c1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-12(2,3)11(15)8-10(14)9-6-4-5-7-13-9;1-10-7(9)6-4-2-3-5-8-6/h4-8H,1-3H3,(H,14,15);4-7H,8H2,1-3H3;2-5H,1H3
InChIKeyKPSSKPOVHRXWFB-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.91
Rot. Bonds5

About 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate

2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate (PubChem CID 159204737) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate
PubChem CID159204737
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Name2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate
SMILESCC(C)(C)C(=O)CC(=O)c1ccccn1.CC(C)(C)c1cc(-c2ccccn2)n[nH]1.COC(=O)c1ccccn1
InChIInChI=1S/C12H15N3.C12H15NO2.C7H7NO2/c1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-12(2,3)11(15)8-10(14)9-6-4-5-7-13-9;1-10-7(9)6-4-2-3-5-8-6/h4-8H,1-3H3,(H,14,15);4-7H,8H2,1-3H3;2-5H,1H3
InChIKeyKPSSKPOVHRXWFB-UHFFFAOYSA-N
XLogP5.91
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
methyl pyridine-2-carboxylate;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4,4,4-trifluoro-1-pyridin-2-ylbutane-1,3-dione
CID 157273961
methyl isoquinoline-1-carboxylate;4,4,4-trifluoro-1-isoquinolin-1-ylbutane-1,3-dione;1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline
CID 157870356
ethyl pyridine-2-carboxylate;hydrazine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methyl-1H-pyrazol-3-yl)pyridine;1,1,1-trifluoropropan-2-one;hydrate
CID 160738382
methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate
CID 166335998
ethyl 3-(2-pyridin-2-ylquinolin-4-yl)-1H-pyrazole-5-carboxylate
CID 20854905
[2-(2-methyl-4-pyridinyl)morpholin-4-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 110102706
Ethyl 6-phenyl-6-pyridin-2-yl-1,7-dihydroindazole-3-carboxylate
CID 21928667
Methyl 6-phenyl-6-pyridin-2-yl-1,7-dihydroindazole-3-carboxylate
CID 21928746
Methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate
CID 21928820
Methyl 6-phenyl-6-pyridin-4-yl-1,7-dihydroindazole-3-carboxylate
CID 21928829
Ethyl 6-phenyl-6-pyridin-3-yl-1,7-dihydroindazole-3-carboxylate
CID 21928876

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate?
The IUPAC name of 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate (CID 159204737) is 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate.
What is the SMILES notation for 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate?
The canonical SMILES for 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate is CC(C)(C)C(=O)CC(=O)c1ccccn1.CC(C)(C)c1cc(-c2ccccn2)n[nH]1.COC(=O)c1ccccn1.
What is the InChIKey of 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate?
The InChIKey is KPSSKPOVHRXWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.C12H15NO2.C7H7NO2/c1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-12(2,3)11(15)8-10(14)9-6-4-5-7-13-9;1-10-7(9)6-4-2-3-5-8-6/h4-8H,1-3H3,(H,14,15);4-7H,8H2,1-3H3;2-5H,1H3.
What are the key properties of 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate?
2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate is sourced from PubChem (CID 159204737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).