3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane

C23H22F2N4O2 — CID 144757835

IUPAC3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane
SMILESCC.N#Cc1cccc(COc2cc3n(n2)CCN(C(=O)c2cc(F)ccc2F)C3)c1
InChIInChI=1S/C21H16F2N4O2.C2H6/c22-16-4-5-19(23)18(9-16)21(28)26-6-7-27-17(12-26)10-20(25-27)29-13-15-3-1-2-14(8-15)11-24;1-2/h1-5,8-10H,6-7,12-13H2;1-2H3
InChIKeyOQDBIQFPIIVOGC-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.29
Rot. Bonds4

About 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane

3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane (PubChem CID 144757835) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane.

Molecular Properties

Compound Name3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane
PubChem CID144757835
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane
SMILESCC.N#Cc1cccc(COc2cc3n(n2)CCN(C(=O)c2cc(F)ccc2F)C3)c1
InChIInChI=1S/C21H16F2N4O2.C2H6/c22-16-4-5-19(23)18(9-16)21(28)26-6-7-27-17(12-26)10-20(25-27)29-13-15-3-1-2-14(8-15)11-24;1-2/h1-5,8-10H,6-7,12-13H2;1-2H3
InChIKeyOQDBIQFPIIVOGC-UHFFFAOYSA-N
XLogP4.29
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane
CID 144757796
ethane;(4-fluorophenyl)-[2-[(3-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757824
[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065767
(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
(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 86706495
ethane;(6-methyl-3-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 144757774
(3-fluoro-3-methylcyclobutyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 118065782
(2-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 57387630
3-[(5-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 126955115

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane?
The IUPAC name of 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane (CID 144757835) is 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane.
What is the SMILES notation for 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane?
The canonical SMILES for 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane is CC.N#Cc1cccc(COc2cc3n(n2)CCN(C(=O)c2cc(F)ccc2F)C3)c1.
What is the InChIKey of 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane?
The InChIKey is OQDBIQFPIIVOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2.C2H6/c22-16-4-5-19(23)18(9-16)21(28)26-6-7-27-17(12-26)10-20(25-27)29-13-15-3-1-2-14(8-15)11-24;1-2/h1-5,8-10H,6-7,12-13H2;1-2H3.
What are the key properties of 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane?
3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane has a molecular weight of 424.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,5-difluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]oxymethyl]benzonitrile;ethane is sourced from PubChem (CID 144757835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).