3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C28H28N4O3 — CID 118408431

IUPAC3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)NCC4)cc2)ccc1C(C)C
InChIInChI=1S/C28H28N4O3/c1-18(2)23-9-4-19(16-24(23)34-3)17-35-22-7-5-20(6-8-22)25-26(21-10-12-29-13-11-21)31-32-15-14-30-28(33)27(25)32/h4-13,16,18H,14-15,17H2,1-3H3,(H,30,33)
InChIKeyQFLLIFGHKPJHHV-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.07
Rot. Bonds7

About 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118408431) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID118408431
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)NCC4)cc2)ccc1C(C)C
InChIInChI=1S/C28H28N4O3/c1-18(2)23-9-4-19(16-24(23)34-3)17-35-22-7-5-20(6-8-22)25-26(21-10-12-29-13-11-21)31-32-15-14-30-28(33)27(25)32/h4-13,16,18H,14-15,17H2,1-3H3,(H,30,33)
InChIKeyQFLLIFGHKPJHHV-UHFFFAOYSA-N
XLogP5.07
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 118408431) is 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1cc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)NCC4)cc2)ccc1C(C)C.
What is the InChIKey of 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is QFLLIFGHKPJHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-18(2)23-9-4-19(16-24(23)34-3)17-35-22-7-5-20(6-8-22)25-26(21-10-12-29-13-11-21)31-32-15-14-30-28(33)27(25)32/h4-13,16,18H,14-15,17H2,1-3H3,(H,30,33).
What are the key properties of 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 468.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methoxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118408431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).