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

C22H18ClFN4O3 — CID 91892684

IUPAC5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(Cl)ccc4F)ccn3n2)cc1
InChIInChI=1S/C22H18ClFN4O3/c1-31-16-5-2-14(3-6-16)19-13-20-22(30)27(10-11-28(20)26-19)9-8-25-21(29)17-12-15(23)4-7-18(17)24/h2-7,10-13H,8-9H2,1H3,(H,25,29)
InChIKeyCUOWTQJMFLBCCW-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.39
Rot. Bonds6

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

5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide (PubChem CID 91892684) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide
PubChem CID91892684
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(Cl)ccc4F)ccn3n2)cc1
InChIInChI=1S/C22H18ClFN4O3/c1-31-16-5-2-14(3-6-16)19-13-20-22(30)27(10-11-28(20)26-19)9-8-25-21(29)17-12-15(23)4-7-18(17)24/h2-7,10-13H,8-9H2,1H3,(H,25,29)
InChIKeyCUOWTQJMFLBCCW-UHFFFAOYSA-N
XLogP3.39
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide (CID 91892684) is 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide is COc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(Cl)ccc4F)ccn3n2)cc1.
What is the InChIKey of 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
The InChIKey is CUOWTQJMFLBCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-31-16-5-2-14(3-6-16)19-13-20-22(30)27(10-11-28(20)26-19)9-8-25-21(29)17-12-15(23)4-7-18(17)24/h2-7,10-13H,8-9H2,1H3,(H,25,29).
What are the key properties of 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide?
5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide has a molecular weight of 440.86 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]benzamide is sourced from PubChem (CID 91892684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).