5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate

C33H28N6O4 — CID 167703568

IUPAC5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccnn2Cc2ccccc2)c1.O=C(O)c1cncc(-c2ccnn2Cc2ccccc2)c1
InChIInChI=1S/C17H15N3O2.C16H13N3O2/c1-22-17(21)15-9-14(10-18-11-15)16-7-8-19-20(16)12-13-5-3-2-4-6-13;20-16(21)14-8-13(9-17-10-14)15-6-7-18-19(15)11-12-4-2-1-3-5-12/h2-11H,12H2,1H3;1-10H,11H2,(H,20,21)
InChIKeyYTKCMNMDNWNFIR-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.47
Rot. Bonds8

About 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate

5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate (PubChem CID 167703568) has the molecular formula C33H28N6O4 and a molecular weight of 572.62 g/mol. Its IUPAC name is 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate
PubChem CID167703568
Molecular FormulaC33H28N6O4
Molecular Weight572.62 g/mol
Exact Mass572.22
IUPAC Name5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccnn2Cc2ccccc2)c1.O=C(O)c1cncc(-c2ccnn2Cc2ccccc2)c1
InChIInChI=1S/C17H15N3O2.C16H13N3O2/c1-22-17(21)15-9-14(10-18-11-15)16-7-8-19-20(16)12-13-5-3-2-4-6-13;20-16(21)14-8-13(9-17-10-14)15-6-7-18-19(15)11-12-4-2-1-3-5-12/h2-11H,12H2,1H3;1-10H,11H2,(H,20,21)
InChIKeyYTKCMNMDNWNFIR-UHFFFAOYSA-N
XLogP5.47
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 117222190
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CID 12651410
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
methyl 3-fluoro-5-(2-propylpyrazol-3-yl)benzoate
CID 103186431
5-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-3-carboxylic acid
CID 53224753
methyl 5-(3,4-difluorophenyl)pyridine-3-carboxylate
CID 71304429
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
5-(3-fluoro-4-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53224143

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate?
The IUPAC name of 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate (CID 167703568) is 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate.
What is the SMILES notation for 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate?
The canonical SMILES for 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccnn2Cc2ccccc2)c1.O=C(O)c1cncc(-c2ccnn2Cc2ccccc2)c1.
What is the InChIKey of 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate?
The InChIKey is YTKCMNMDNWNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.C16H13N3O2/c1-22-17(21)15-9-14(10-18-11-15)16-7-8-19-20(16)12-13-5-3-2-4-6-13;20-16(21)14-8-13(9-17-10-14)15-6-7-18-19(15)11-12-4-2-1-3-5-12/h2-11H,12H2,1H3;1-10H,11H2,(H,20,21).
What are the key properties of 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate?
5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylic acid;methyl 5-(2-benzylpyrazol-3-yl)pyridine-3-carboxylate is sourced from PubChem (CID 167703568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).