6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate

C37H30N8O4 — CID 161027378

IUPAC6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1C=CC(c1cccnc1)(c1cccnc1)C2.O=C(O)c1n[nH]c2c1C=CC(c1cccnc1)(c1cccnc1)C2
InChIInChI=1S/C19H16N4O2.C18H14N4O2/c1-25-18(24)17-15-6-7-19(10-16(15)22-23-17,13-4-2-8-20-11-13)14-5-3-9-21-12-14;23-17(24)16-14-5-6-18(9-15(14)21-22-16,12-3-1-7-19-10-12)13-4-2-8-20-11-13/h2-9,11-12H,10H2,1H3,(H,22,23);1-8,10-11H,9H2,(H,21,22)(H,23,24)
InChIKeyTZDYJMSCELRBGW-UHFFFAOYSA-N
MW650.70 g/mol
LogP5.00
Rot. Bonds6

About 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate

6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate (PubChem CID 161027378) has the molecular formula C37H30N8O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate.

Molecular Properties

Compound Name6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate
PubChem CID161027378
Molecular FormulaC37H30N8O4
Molecular Weight650.70 g/mol
Exact Mass650.24
IUPAC Name6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1C=CC(c1cccnc1)(c1cccnc1)C2.O=C(O)c1n[nH]c2c1C=CC(c1cccnc1)(c1cccnc1)C2
InChIInChI=1S/C19H16N4O2.C18H14N4O2/c1-25-18(24)17-15-6-7-19(10-16(15)22-23-17,13-4-2-8-20-11-13)14-5-3-9-21-12-14;23-17(24)16-14-5-6-18(9-15(14)21-22-16,12-3-1-7-19-10-12)13-4-2-8-20-11-13/h2-9,11-12H,10H2,1H3,(H,22,23);1-8,10-11H,9H2,(H,21,22)(H,23,24)
InChIKeyTZDYJMSCELRBGW-UHFFFAOYSA-N
XLogP5.00
TPSA172.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.70
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[4-phenyl-1-(4-phenylbutyl)pyrrol-3-yl]-1H-pyrazole-5-carboxylate
CID 156019203
3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate
CID 175894478
Osmium(II) pyridylpyrazolate
CID 129822436
Osmium pyridylpyrazolate
CID 129822446
Ethyl 6-phenyl-6-pyridin-2-yl-1,7-dihydroindazole-3-carboxylate
CID 21928667
Methyl 6-phenyl-6-pyridin-2-yl-1,7-dihydroindazole-3-carboxylate
CID 21928746
Methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate
CID 21928820
Methyl 6-phenyl-6-pyridin-4-yl-1,7-dihydroindazole-3-carboxylate
CID 21928829
Ethyl 6-phenyl-6-pyridin-3-yl-1,7-dihydroindazole-3-carboxylate
CID 21928876
Methyl 6,6-dipyridin-2-yl-1,7-dihydroindazole-3-carboxylate
CID 21929192
Ethyl 6,6-dipyridin-2-yl-1,7-dihydroindazole-3-carboxylate
CID 21929439
Ethyl 6,6-dipyridin-4-yl-1,7-dihydroindazole-3-carboxylate
CID 21929714

Frequently Asked Questions

What is the IUPAC name of 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate?
The IUPAC name of 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate (CID 161027378) is 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate.
What is the SMILES notation for 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate?
The canonical SMILES for 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate is COC(=O)c1n[nH]c2c1C=CC(c1cccnc1)(c1cccnc1)C2.O=C(O)c1n[nH]c2c1C=CC(c1cccnc1)(c1cccnc1)C2.
What is the InChIKey of 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate?
The InChIKey is TZDYJMSCELRBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2.C18H14N4O2/c1-25-18(24)17-15-6-7-19(10-16(15)22-23-17,13-4-2-8-20-11-13)14-5-3-9-21-12-14;23-17(24)16-14-5-6-18(9-15(14)21-22-16,12-3-1-7-19-10-12)13-4-2-8-20-11-13/h2-9,11-12H,10H2,1H3,(H,22,23);1-8,10-11H,9H2,(H,21,22)(H,23,24).
What are the key properties of 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate?
6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate has a molecular weight of 650.70 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylic acid;methyl 6,6-dipyridin-3-yl-1,7-dihydroindazole-3-carboxylate is sourced from PubChem (CID 161027378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).