2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one

C26H23FN4O2 — CID 139984501

IUPAC2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nn2c(c1COc1ccncc1)NC(=O)CC2
InChIInChI=1S/C26H23FN4O2/c1-17(19-7-8-21(23(27)15-19)18-5-3-2-4-6-18)25-22(16-33-20-9-12-28-13-10-20)26-29-24(32)11-14-31(26)30-25/h2-10,12-13,15,17H,11,14,16H2,1H3,(H,29,32)
InChIKeyRIPNVROTWRTCHN-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.16
Rot. Bonds6

About 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one

2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 139984501) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID139984501
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nn2c(c1COc1ccncc1)NC(=O)CC2
InChIInChI=1S/C26H23FN4O2/c1-17(19-7-8-21(23(27)15-19)18-5-3-2-4-6-18)25-22(16-33-20-9-12-28-13-10-20)26-29-24(32)11-14-31(26)30-25/h2-10,12-13,15,17H,11,14,16H2,1H3,(H,29,32)
InChIKeyRIPNVROTWRTCHN-UHFFFAOYSA-N
XLogP5.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 139984501) is 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one is CC(c1ccc(-c2ccccc2)c(F)c1)c1nn2c(c1COc1ccncc1)NC(=O)CC2.
What is the InChIKey of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is RIPNVROTWRTCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-17(19-7-8-21(23(27)15-19)18-5-3-2-4-6-18)25-22(16-33-20-9-12-28-13-10-20)26-29-24(32)11-14-31(26)30-25/h2-10,12-13,15,17H,11,14,16H2,1H3,(H,29,32).
What are the key properties of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 442.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-(pyridin-4-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 139984501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).