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

C20H18N6O4 — CID 160719929

IUPACethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H11N3O2.C9H7N3O2/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h3-8H,2H2,1H3;1-6H,(H,13,14)
InChIKeyRSYVWYMTVWPJSL-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.41
Rot. Bonds5

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

ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 160719929) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID160719929
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Nameethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H11N3O2.C9H7N3O2/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h3-8H,2H2,1H3;1-6H,(H,13,14)
InChIKeyRSYVWYMTVWPJSL-UHFFFAOYSA-N
XLogP2.41
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 1-[4-(4-pyridin-2-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224447
Ethyl 1-[4-(4-pyridin-4-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139532520
1-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid hydrochloride
CID 71756061
1-(Pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 54593071
Ethyl 1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 121365150
1-[1-(6-Fluoro-3-pyridinyl)-3-[1-[(6-fluoro-3-pyridinyl)methyl]pyrazole-4-carbonyl]oxypropyl]pyrazole-4-carboxylic acid
CID 139452109
Ethyl 1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate
CID 141441786
1-[[5-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 156825934
Ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826286
ethyl 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 159255001
3-Methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 159368161
Ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol
CID 159983847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid (CID 160719929) is ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid is CCOC(=O)c1cnn(-c2cccnc2)c1.O=C(O)c1cnn(-c2cccnc2)c1.
What is the InChIKey of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is RSYVWYMTVWPJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C9H7N3O2/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8/h3-8H,2H2,1H3;1-6H,(H,13,14).
What are the key properties of ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid?
ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 160719929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).