N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide

C23H21FN4O3 — CID 91887305

IUPACN-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)cc1C
InChIInChI=1S/C23H21FN4O3/c1-14-3-8-18(11-15(14)2)25-20(30)12-27-9-10-28-22(23(27)31)19(13-29)21(26-28)16-4-6-17(24)7-5-16/h3-11,29H,12-13H2,1-2H3,(H,25,30)
InChIKeyFNSRPHNRTLUADP-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.05
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide

N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887305) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887305
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC NameN-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)cc1C
InChIInChI=1S/C23H21FN4O3/c1-14-3-8-18(11-15(14)2)25-20(30)12-27-9-10-28-22(23(27)31)19(13-29)21(26-28)16-4-6-17(24)7-5-16/h3-11,29H,12-13H2,1-2H3,(H,25,30)
InChIKeyFNSRPHNRTLUADP-UHFFFAOYSA-N
XLogP3.05
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887305) is N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is Cc1ccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is FNSRPHNRTLUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-3-8-18(11-15(14)2)25-20(30)12-27-9-10-28-22(23(27)31)19(13-29)21(26-28)16-4-6-17(24)7-5-16/h3-11,29H,12-13H2,1-2H3,(H,25,30).
What are the key properties of N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 420.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).