N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide

C23H20F2N4O3 — CID 91892750

IUPACN-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide
SMILESCCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(F)c(F)c4)ccn3n2)cc1
InChIInChI=1S/C23H20F2N4O3/c1-2-32-17-6-3-15(4-7-17)20-14-21-23(31)28(11-12-29(21)27-20)10-9-26-22(30)16-5-8-18(24)19(25)13-16/h3-8,11-14H,2,9-10H2,1H3,(H,26,30)
InChIKeyLRFDATQVXKWYSM-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.27
Rot. Bonds7

About N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide

N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide (PubChem CID 91892750) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide
PubChem CID91892750
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC NameN-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide
SMILESCCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(F)c(F)c4)ccn3n2)cc1
InChIInChI=1S/C23H20F2N4O3/c1-2-32-17-6-3-15(4-7-17)20-14-21-23(31)28(11-12-29(21)27-20)10-9-26-22(30)16-5-8-18(24)19(25)13-16/h3-8,11-14H,2,9-10H2,1H3,(H,26,30)
InChIKeyLRFDATQVXKWYSM-UHFFFAOYSA-N
XLogP3.27
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide (CID 91892750) is N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide is CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(F)c(F)c4)ccn3n2)cc1.
What is the InChIKey of N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide?
The InChIKey is LRFDATQVXKWYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c1-2-32-17-6-3-15(4-7-17)20-14-21-23(31)28(11-12-29(21)27-20)10-9-26-22(30)16-5-8-18(24)19(25)13-16/h3-8,11-14H,2,9-10H2,1H3,(H,26,30).
What are the key properties of N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide?
N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide has a molecular weight of 438.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 91892750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).