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

C23H21FN4O3 — CID 91892689

IUPAC3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C)c(F)c4)ccn3n2)cc1
InChIInChI=1S/C23H21FN4O3/c1-15-3-4-17(13-19(15)24)22(29)25-9-10-27-11-12-28-21(23(27)30)14-20(26-28)16-5-7-18(31-2)8-6-16/h3-8,11-14H,9-10H2,1-2H3,(H,25,29)
InChIKeySBEVRVGOJRTLJF-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.05
Rot. Bonds6

About 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide (PubChem CID 91892689) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide
PubChem CID91892689
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C)c(F)c4)ccn3n2)cc1
InChIInChI=1S/C23H21FN4O3/c1-15-3-4-17(13-19(15)24)22(29)25-9-10-27-11-12-28-21(23(27)30)14-20(26-28)16-5-7-18(31-2)8-6-16/h3-8,11-14H,9-10H2,1-2H3,(H,25,29)
InChIKeySBEVRVGOJRTLJF-UHFFFAOYSA-N
XLogP3.05
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide (CID 91892689) is 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide is COc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C)c(F)c4)ccn3n2)cc1.
What is the InChIKey of 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide?
The InChIKey is SBEVRVGOJRTLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-15-3-4-17(13-19(15)24)22(29)25-9-10-27-11-12-28-21(23(27)30)14-20(26-28)16-5-7-18(31-2)8-6-16/h3-8,11-14H,9-10H2,1-2H3,(H,25,29).
What are the key properties of 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide has a molecular weight of 420.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 91892689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).