2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid

C19H21N3O4 — CID 171913823

IUPAC2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid
SMILESO=C1CC(c2ccccc2C(=O)O)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C19H21N3O4/c23-15-10-14(12-8-4-5-9-13(12)19(25)26)16-17(20-15)22(21-18(16)24)11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyMGZTYHUKWCSSHO-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.85
Rot. Bonds3

About 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid

2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid (PubChem CID 171913823) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid
PubChem CID171913823
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid
SMILESO=C1CC(c2ccccc2C(=O)O)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C19H21N3O4/c23-15-10-14(12-8-4-5-9-13(12)19(25)26)16-17(20-15)22(21-18(16)24)11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyMGZTYHUKWCSSHO-UHFFFAOYSA-N
XLogP2.85
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid?
The IUPAC name of 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid (CID 171913823) is 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid.
What is the SMILES notation for 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid?
The canonical SMILES for 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid is O=C1CC(c2ccccc2C(=O)O)c2c(n(C3CCCCC3)[nH]c2=O)N1.
What is the InChIKey of 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid?
The InChIKey is MGZTYHUKWCSSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-15-10-14(12-8-4-5-9-13(12)19(25)26)16-17(20-15)22(21-18(16)24)11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,20,23)(H,21,24)(H,25,26).
What are the key properties of 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid?
2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid is sourced from PubChem (CID 171913823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).