6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid

C13H13N3O4 — CID 81497892

IUPAC6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnn(Cc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)10-6-15-16(7-10)8-11-4-3-9(5-14-11)12(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyARYRAAASCMPNPZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.20
Rot. Bonds5

About 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid

6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 81497892) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
PubChem CID81497892
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnn(Cc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)10-6-15-16(7-10)8-11-4-3-9(5-14-11)12(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyARYRAAASCMPNPZ-UHFFFAOYSA-N
XLogP1.20
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 81497778
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]methyl]pyrazole-4-carboxylate
CID 129078754
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid (CID 81497892) is 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid is CCOC(=O)c1cnn(Cc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is ARYRAAASCMPNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-13(19)10-6-15-16(7-10)8-11-4-3-9(5-14-11)12(17)18/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid?
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 81497892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).