3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate

C45H36N6O4 — CID 159851353

IUPAC3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccccc1.O=C(O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C23H19N3O2.C22H17N3O2/c1-28-23(27)20-12-13-24-15-18(20)14-22-21(17-8-4-2-5-9-17)16-26(25-22)19-10-6-3-7-11-19;26-22(27)19-11-12-23-14-17(19)13-21-20(16-7-3-1-4-8-16)15-25(24-21)18-9-5-2-6-10-18/h2-13,15-16H,14H2,1H3;1-12,14-15H,13H2,(H,26,27)
InChIKeyNPZBQALKNNNICU-UHFFFAOYSA-N
MW724.82 g/mol
LogP8.53
Rot. Bonds10

About 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate

3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate (PubChem CID 159851353) has the molecular formula C45H36N6O4 and a molecular weight of 724.82 g/mol. Its IUPAC name is 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate
PubChem CID159851353
Molecular FormulaC45H36N6O4
Molecular Weight724.82 g/mol
Exact Mass724.28
IUPAC Name3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccccc1.O=C(O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C23H19N3O2.C22H17N3O2/c1-28-23(27)20-12-13-24-15-18(20)14-22-21(17-8-4-2-5-9-17)16-26(25-22)19-10-6-3-7-11-19;26-22(27)19-11-12-23-14-17(19)13-21-20(16-7-3-1-4-8-16)15-25(24-21)18-9-5-2-6-10-18/h2-13,15-16H,14H2,1H3;1-12,14-15H,13H2,(H,26,27)
InChIKeyNPZBQALKNNNICU-UHFFFAOYSA-N
XLogP8.53
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxylate
CID 24776250
CID 146001223
CID 146001223
CID 145999743
CID 145999743
Benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164609283
3-[1-[4-[4-(Pyridin-4-ylmethoxycarbonyl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132224383
Ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770113
US10696655, Example 28
CID 132181410
Ethyl 2-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]pyridine-4-carboxylate
CID 164611878
Ethyl 2-[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]pyridine-4-carboxylate
CID 164623500
Ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate
CID 164625862
6-Fluoro-3-[(E)-2-(pyridin-3-yl)-vinyl]-1-trityl-1H-indazole-5-carboxylic Acid Methyl Ester
CID 68930192
Methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate
CID 68930195

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate?
The IUPAC name of 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate (CID 159851353) is 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate?
The canonical SMILES for 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate is COC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccccc1.O=C(O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate?
The InChIKey is NPZBQALKNNNICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C22H17N3O2/c1-28-23(27)20-12-13-24-15-18(20)14-22-21(17-8-4-2-5-9-17)16-26(25-22)19-10-6-3-7-11-19;26-22(27)19-11-12-23-14-17(19)13-21-20(16-7-3-1-4-8-16)15-25(24-21)18-9-5-2-6-10-18/h2-13,15-16H,14H2,1H3;1-12,14-15H,13H2,(H,26,27).
What are the key properties of 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate?
3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate has a molecular weight of 724.82 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159851353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).