2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide

C22H18F2N4O3 — CID 91892675

IUPAC2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4c(F)cccc4F)ccn3n2)cc1
InChIInChI=1S/C22H18F2N4O3/c1-31-15-7-5-14(6-8-15)18-13-19-22(30)27(11-12-28(19)26-18)10-9-25-21(29)20-16(23)3-2-4-17(20)24/h2-8,11-13H,9-10H2,1H3,(H,25,29)
InChIKeyCZJWMLPNCZWAGW-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.88
Rot. Bonds6

About 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide

2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide (PubChem CID 91892675) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide
PubChem CID91892675
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4c(F)cccc4F)ccn3n2)cc1
InChIInChI=1S/C22H18F2N4O3/c1-31-15-7-5-14(6-8-15)18-13-19-22(30)27(11-12-28(19)26-18)10-9-25-21(29)20-16(23)3-2-4-17(20)24/h2-8,11-13H,9-10H2,1H3,(H,25,29)
InChIKeyCZJWMLPNCZWAGW-UHFFFAOYSA-N
XLogP2.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide (CID 91892675) is 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide is COc1ccc(-c2cc3c(=O)n(CCNC(=O)c4c(F)cccc4F)ccn3n2)cc1.
What is the InChIKey of 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
The InChIKey is CZJWMLPNCZWAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-31-15-7-5-14(6-8-15)18-13-19-22(30)27(11-12-28(19)26-18)10-9-25-21(29)20-16(23)3-2-4-17(20)24/h2-8,11-13H,9-10H2,1H3,(H,25,29).
What are the key properties of 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide has a molecular weight of 424.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide is sourced from PubChem (CID 91892675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).