[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid

C20H23BrN6O3 — CID 135388481

IUPAC[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)O)C4)nc32)cc1
InChIInChI=1S/C20H23BrN6O3/c1-20(11-23-19(28)29)7-8-26(12-20)15-9-22-16-17(21)25-27(18(16)24-15)10-13-3-5-14(30-2)6-4-13/h3-6,9,23H,7-8,10-12H2,1-2H3,(H,28,29)
InChIKeyHEXSKRZMBZZGFE-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.13
Rot. Bonds6

About [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid

[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid (PubChem CID 135388481) has the molecular formula C20H23BrN6O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid
PubChem CID135388481
Molecular FormulaC20H23BrN6O3
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)O)C4)nc32)cc1
InChIInChI=1S/C20H23BrN6O3/c1-20(11-23-19(28)29)7-8-26(12-20)15-9-22-16-17(21)25-27(18(16)24-15)10-13-3-5-14(30-2)6-4-13/h3-6,9,23H,7-8,10-12H2,1-2H3,(H,28,29)
InChIKeyHEXSKRZMBZZGFE-UHFFFAOYSA-N
XLogP3.13
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid (CID 135388481) is [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid is COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)O)C4)nc32)cc1.
What is the InChIKey of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is HEXSKRZMBZZGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O3/c1-20(11-23-19(28)29)7-8-26(12-20)15-9-22-16-17(21)25-27(18(16)24-15)10-13-3-5-14(30-2)6-4-13/h3-6,9,23H,7-8,10-12H2,1-2H3,(H,28,29).
What are the key properties of [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid?
[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 475.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 135388481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).