ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate

C18H17N3O3 — CID 25097583

IUPACethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)[nH]n(-c3ccccn3)c2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-3-24-18(23)14-9-7-13(8-10-14)16-12(2)20-21(17(16)22)15-6-4-5-11-19-15/h4-11,20H,3H2,1-2H3
InChIKeyHDDJWSOUEOKVKX-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.71
Rot. Bonds4

About ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate

ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate (PubChem CID 25097583) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate
PubChem CID25097583
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Nameethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c(C)[nH]n(-c3ccccn3)c2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-3-24-18(23)14-9-7-13(8-10-14)16-12(2)20-21(17(16)22)15-6-4-5-11-19-15/h4-11,20H,3H2,1-2H3
InChIKeyHDDJWSOUEOKVKX-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 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
CID 134131920
Nevirapin 2,4-Disubstituted deriv. 12b
CID 464563
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
Ethyl 4-(pyridin-2-ylcarbamoylamino)benzoate
CID 6468586
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
Ethyl 2-(benzoylamino)nicotinate
CID 302495
Methyl 2-[(4-methylpyridin-2-yl)carbamoylamino]benzoate
CID 6467137
4''-[(3-Isobutyrylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401703
4''-[(3-Propionylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401887
Methyl 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44402279
Methyl 2-({[(5-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 971702
4-(4-Methoxyphenyl)-3-methyl-1-(pyridin-2-yl)-1h-pyrazol-5-ol
CID 25097579

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate?
The IUPAC name of ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate (CID 25097583) is ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate?
The canonical SMILES for ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate is CCOC(=O)c1ccc(-c2c(C)[nH]n(-c3ccccn3)c2=O)cc1.
What is the InChIKey of ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate?
The InChIKey is HDDJWSOUEOKVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-3-24-18(23)14-9-7-13(8-10-14)16-12(2)20-21(17(16)22)15-6-4-5-11-19-15/h4-11,20H,3H2,1-2H3.
What are the key properties of ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate?
ethyl 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate 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 4-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 25097583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).