(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane

C22H22F3N3O2 — CID 144757796

IUPAC(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane
SMILESCC.O=C(c1ccc(F)cc1F)N1CCn2nc(OCc3cccc(F)c3)cc2C1
InChIInChI=1S/C20H16F3N3O2.C2H6/c21-14-3-1-2-13(8-14)12-28-19-10-16-11-25(6-7-26(16)24-19)20(27)17-5-4-15(22)9-18(17)23;1-2/h1-5,8-10H,6-7,11-12H2;1-2H3
InChIKeyYMUDLCWKKDVKKU-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.56
Rot. Bonds4

About (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane

(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane (PubChem CID 144757796) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane
PubChem CID144757796
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane
SMILESCC.O=C(c1ccc(F)cc1F)N1CCn2nc(OCc3cccc(F)c3)cc2C1
InChIInChI=1S/C20H16F3N3O2.C2H6/c21-14-3-1-2-13(8-14)12-28-19-10-16-11-25(6-7-26(16)24-19)20(27)17-5-4-15(22)9-18(17)23;1-2/h1-5,8-10H,6-7,11-12H2;1-2H3
InChIKeyYMUDLCWKKDVKKU-UHFFFAOYSA-N
XLogP4.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065767
3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane
CID 144757835
ethane;(4-fluorophenyl)-[2-[(3-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757824
(3-fluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 72703213
(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 123937366
ethane;(4-fluorophenyl)-[2-[(4-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757830
(3-fluoro-4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 118065760
ethane;(6-methyl-3-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 144757774
(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 86706495
1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 123629266
(3-fluoro-3-methylcyclobutyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 118065782
[2-[(2-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065770

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane?
The IUPAC name of (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane (CID 144757796) is (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane.
What is the SMILES notation for (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane?
The canonical SMILES for (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane is CC.O=C(c1ccc(F)cc1F)N1CCn2nc(OCc3cccc(F)c3)cc2C1.
What is the InChIKey of (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane?
The InChIKey is YMUDLCWKKDVKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.C2H6/c21-14-3-1-2-13(8-14)12-28-19-10-16-11-25(6-7-26(16)24-19)20(27)17-5-4-15(22)9-18(17)23;1-2/h1-5,8-10H,6-7,11-12H2;1-2H3.
What are the key properties of (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane?
(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane has a molecular weight of 417.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane is sourced from PubChem (CID 144757796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).