ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate

C18H17N3O3 — CID 135678284

IUPACethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1ccc[nH]c1=O
InChIInChI=1S/C18H17N3O3/c1-3-24-18(23)15-12(2)20-21(13-8-5-4-6-9-13)16(15)14-10-7-11-19-17(14)22/h4-11H,3H2,1-2H3,(H,19,22)
InChIKeyIBPXDYPQWQYXJY-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate

ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 135678284) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID135678284
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Nameethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1ccc[nH]c1=O
InChIInChI=1S/C18H17N3O3/c1-3-24-18(23)15-12(2)20-21(13-8-5-4-6-9-13)16(15)14-10-7-11-19-17(14)22/h4-11H,3H2,1-2H3,(H,19,22)
InChIKeyIBPXDYPQWQYXJY-UHFFFAOYSA-N
XLogP2.71
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-oxo-6-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-1-phenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 90950309
ethyl 4-(2-oxo-1H-pyridin-3-yl)benzoate
CID 53218078
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate
CID 12525631
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879539
ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
CID 171564003
ethyl 4-amino-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135957256
diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
CID 135063688
ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135440088

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate (CID 135678284) is ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccccc2)c1-c1ccc[nH]c1=O.
What is the InChIKey of ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is IBPXDYPQWQYXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-3-24-18(23)15-12(2)20-21(13-8-5-4-6-9-13)16(15)14-10-7-11-19-17(14)22/h4-11H,3H2,1-2H3,(H,19,22).
What are the key properties of ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate?
ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135678284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).