ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid

C22H22N6O4 — CID 158032263

IUPACethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1C.Cc1nn(-c2cccnc2)cc1C(=O)O
InChIInChI=1S/C12H13N3O2.C10H9N3O2/c1-3-17-12(16)11-8-15(14-9(11)2)10-5-4-6-13-7-10;1-7-9(10(14)15)6-13(12-7)8-3-2-4-11-5-8/h4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15)
InChIKeyFHHZLYAFYUPMCP-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.03
Rot. Bonds5

About ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid

ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 158032263) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID158032263
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Nameethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1C.Cc1nn(-c2cccnc2)cc1C(=O)O
InChIInChI=1S/C12H13N3O2.C10H9N3O2/c1-3-17-12(16)11-8-15(14-9(11)2)10-5-4-6-13-7-10;1-7-9(10(14)15)6-13(12-7)8-3-2-4-11-5-8/h4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15)
InChIKeyFHHZLYAFYUPMCP-UHFFFAOYSA-N
XLogP3.03
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-phenyl-5-pyridin-4-yl-1H-pyrazole-4-carboxylate
CID 20855126
Ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
CID 2121566
5-methyl-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 22267819
1-Pyridin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58374142
Ethyl 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211827
Ethyl 1-[4-(1-pyridin-3-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211868
Ethyl 1-[4-[1-(3-fluoropyridin-4-yl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211957
Ethyl 1-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211985
Ethyl 1-[4-(4-pyridin-2-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224447
4-[4-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]butanoic acid
CID 132224452
Ethyl 1-[4-(4-pyridin-4-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139532520
Ethyl 1-[4-[4-(3-fluoropyridin-4-yl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139543843

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid (CID 158032263) is ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid is CCOC(=O)c1cn(-c2cccnc2)nc1C.Cc1nn(-c2cccnc2)cc1C(=O)O.
What is the InChIKey of ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is FHHZLYAFYUPMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C10H9N3O2/c1-3-17-12(16)11-8-15(14-9(11)2)10-5-4-6-13-7-10;1-7-9(10(14)15)6-13(12-7)8-3-2-4-11-5-8/h4-8H,3H2,1-2H3;2-6H,1H3,(H,14,15).
What are the key properties of ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 434.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 158032263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).