4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid

C19H13N3O5 — CID 59477818

IUPAC4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H13N3O5/c20-9-12-10-22(13-2-3-14(19(24)25)15(23)8-13)21-18(12)11-1-4-16-17(7-11)27-6-5-26-16/h1-4,7-8,10,23H,5-6H2,(H,24,25)
InChIKeyJDVVKNFQVRLPRN-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.59
Rot. Bonds3

About 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid

4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59477818) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid
PubChem CID59477818
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H13N3O5/c20-9-12-10-22(13-2-3-14(19(24)25)15(23)8-13)21-18(12)11-1-4-16-17(7-11)27-6-5-26-16/h1-4,7-8,10,23H,5-6H2,(H,24,25)
InChIKeyJDVVKNFQVRLPRN-UHFFFAOYSA-N
XLogP2.59
TPSA117.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid (CID 59477818) is 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is JDVVKNFQVRLPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5/c20-9-12-10-22(13-2-3-14(19(24)25)15(23)8-13)21-18(12)11-1-4-16-17(7-11)27-6-5-26-16/h1-4,7-8,10,23H,5-6H2,(H,24,25).
What are the key properties of 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid?
4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 363.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59477818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).