6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H24FN3O8 — CID 18445704

IUPAC6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1nn(C3OC(C(=O)O)C(O)C(O)C3O)c(Nc3cccc(F)c3)c1C2
InChIInChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)27-28(22(14)26-12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,26,29-31H,6H2,1-2H3,(H,32,33)
InChIKeyGDYVNFVIPNGIGF-UHFFFAOYSA-N
MW501.47 g/mol
LogP1.42
Rot. Bonds6

About 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 18445704) has the molecular formula C24H24FN3O8 and a molecular weight of 501.47 g/mol. Its IUPAC name is 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID18445704
Molecular FormulaC24H24FN3O8
Molecular Weight501.47 g/mol
Exact Mass501.15
IUPAC Name6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1nn(C3OC(C(=O)O)C(O)C(O)C3O)c(Nc3cccc(F)c3)c1C2
InChIInChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)27-28(22(14)26-12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,26,29-31H,6H2,1-2H3,(H,32,33)
InChIKeyGDYVNFVIPNGIGF-UHFFFAOYSA-N
XLogP1.42
TPSA155.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 18445704) is 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc2c(cc1OC)-c1nn(C3OC(C(=O)O)C(O)C(O)C3O)c(Nc3cccc(F)c3)c1C2.
What is the InChIKey of 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GDYVNFVIPNGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)27-28(22(14)26-12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,26,29-31H,6H2,1-2H3,(H,32,33).
What are the key properties of 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 501.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 18445704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).