4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid

C21H23N3O4 — CID 118623275

IUPAC4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cn2ncc3c(OC4CCC(C(=O)O)CC4)ccnc32)cc1
InChIInChI=1S/C21H23N3O4/c1-27-16-6-2-14(3-7-16)13-24-20-18(12-23-24)19(10-11-22-20)28-17-8-4-15(5-9-17)21(25)26/h2-3,6-7,10-12,15,17H,4-5,8-9,13H2,1H3,(H,25,26)
InChIKeyQEWMKGMSVXZQIW-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.51
Rot. Bonds6

About 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid

4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 118623275) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
PubChem CID118623275
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cn2ncc3c(OC4CCC(C(=O)O)CC4)ccnc32)cc1
InChIInChI=1S/C21H23N3O4/c1-27-16-6-2-14(3-7-16)13-24-20-18(12-23-24)19(10-11-22-20)28-17-8-4-15(5-9-17)21(25)26/h2-3,6-7,10-12,15,17H,4-5,8-9,13H2,1H3,(H,25,26)
InChIKeyQEWMKGMSVXZQIW-UHFFFAOYSA-N
XLogP3.51
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid (CID 118623275) is 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid is COc1ccc(Cn2ncc3c(OC4CCC(C(=O)O)CC4)ccnc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is QEWMKGMSVXZQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-16-6-2-14(3-7-16)13-24-20-18(12-23-24)19(10-11-22-20)28-17-8-4-15(5-9-17)21(25)26/h2-3,6-7,10-12,15,17H,4-5,8-9,13H2,1H3,(H,25,26).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid?
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 118623275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).