(3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C20H18FN3O2 — CID 122195702

IUPAC(3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCn2nc(COc3ccccc3)cc21
InChIInChI=1S/C20H18FN3O2/c21-16-7-4-6-15(12-16)20(25)23-10-5-11-24-19(23)13-17(22-24)14-26-18-8-2-1-3-9-18/h1-4,6-9,12-13H,5,10-11,14H2
InChIKeySXHQNAYNRIKCLU-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.65
Rot. Bonds4

About (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

(3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 122195702) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID122195702
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name(3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCn2nc(COc3ccccc3)cc21
InChIInChI=1S/C20H18FN3O2/c21-16-7-4-6-15(12-16)20(25)23-10-5-11-24-19(23)13-17(22-24)14-26-18-8-2-1-3-9-18/h1-4,6-9,12-13H,5,10-11,14H2
InChIKeySXHQNAYNRIKCLU-UHFFFAOYSA-N
XLogP3.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 122195702) is (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is O=C(c1cccc(F)c1)N1CCCn2nc(COc3ccccc3)cc21.
What is the InChIKey of (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is SXHQNAYNRIKCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-16-7-4-6-15(12-16)20(25)23-10-5-11-24-19(23)13-17(22-24)14-26-18-8-2-1-3-9-18/h1-4,6-9,12-13H,5,10-11,14H2.
What are the key properties of (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
(3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 351.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 122195702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).