3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one

C23H29N5O2 — CID 95855367

IUPAC3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nn(CCOc3ccccc3)c3nccnc23)CC1
InChIInChI=1S/C23H29N5O2/c1-17(2)16-20(29)27-12-8-18(9-13-27)21-22-23(25-11-10-24-22)28(26-21)14-15-30-19-6-4-3-5-7-19/h3-7,10-11,17-18H,8-9,12-16H2,1-2H3
InChIKeyVZFPKWOIFUCUAN-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.66
Rot. Bonds7

About 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one

3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 95855367) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one
PubChem CID95855367
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nn(CCOc3ccccc3)c3nccnc23)CC1
InChIInChI=1S/C23H29N5O2/c1-17(2)16-20(29)27-12-8-18(9-13-27)21-22-23(25-11-10-24-22)28(26-21)14-15-30-19-6-4-3-5-7-19/h3-7,10-11,17-18H,8-9,12-16H2,1-2H3
InChIKeyVZFPKWOIFUCUAN-UHFFFAOYSA-N
XLogP3.66
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazine
CID 95855360
1-[4-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 46974022
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 92596278
3-methyl-N-[2-[3-[(3S)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]butanamide
CID 95851299
(2R)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 92550953
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95851356
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92601594
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110242409
2-cyclohexyl-1-[4-(1-methylpyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 46974021
2-methyl-N-[2-[3-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]propanamide
CID 110244009
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110242447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one (CID 95855367) is 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(c2nn(CCOc3ccccc3)c3nccnc23)CC1.
What is the InChIKey of 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is VZFPKWOIFUCUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-17(2)16-20(29)27-12-8-18(9-13-27)21-22-23(25-11-10-24-22)28(26-21)14-15-30-19-6-4-3-5-7-19/h3-7,10-11,17-18H,8-9,12-16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one?
3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 407.52 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[1-(2-phenoxyethyl)pyrazolo[3,4-b]pyrazin-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95855367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).