[2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid

C22H17BN4O3 — CID 155544038

IUPAC[2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1-c1ccncc1
InChIInChI=1S/C22H17BN4O3/c1-30-22-14(3-2-4-18(22)23(28)29)21-15(13-7-9-24-10-8-13)11-16-17-12-25-27-20(17)6-5-19(16)26-21/h2-12,28-29H,1H3,(H,25,27)
InChIKeyCUSFBVMHPUWDLN-UHFFFAOYSA-N
MW396.22 g/mol
LogP2.53
Rot. Bonds4

About [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid

[2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid (PubChem CID 155544038) has the molecular formula C22H17BN4O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
PubChem CID155544038
Molecular FormulaC22H17BN4O3
Molecular Weight396.22 g/mol
Exact Mass396.14
IUPAC Name[2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1-c1ccncc1
InChIInChI=1S/C22H17BN4O3/c1-30-22-14(3-2-4-18(22)23(28)29)21-15(13-7-9-24-10-8-13)11-16-17-12-25-27-20(17)6-5-19(16)26-21/h2-12,28-29H,1H3,(H,25,27)
InChIKeyCUSFBVMHPUWDLN-UHFFFAOYSA-N
XLogP2.53
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
The IUPAC name of [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid (CID 155544038) is [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
The canonical SMILES for [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid is COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2cc1-c1ccncc1.
What is the InChIKey of [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
The InChIKey is CUSFBVMHPUWDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BN4O3/c1-30-22-14(3-2-4-18(22)23(28)29)21-15(13-7-9-24-10-8-13)11-16-17-12-25-27-20(17)6-5-19(16)26-21/h2-12,28-29H,1H3,(H,25,27).
What are the key properties of [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid?
[2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid has a molecular weight of 396.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid is sourced from PubChem (CID 155544038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).