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

C21H25FN4O3 — CID 91893925

IUPACN-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCCCCN(CC)C(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O
InChIInChI=1S/C21H25FN4O3/c1-3-5-10-24(4-2)18(28)13-25-11-12-26-20(21(25)29)17(14-27)19(23-26)15-6-8-16(22)9-7-15/h6-9,11-12,27H,3-5,10,13-14H2,1-2H3
InChIKeyMIFGMRFZSCBTKF-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.44
Rot. Bonds8

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

N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91893925) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91893925
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCCCCN(CC)C(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O
InChIInChI=1S/C21H25FN4O3/c1-3-5-10-24(4-2)18(28)13-25-11-12-26-20(21(25)29)17(14-27)19(23-26)15-6-8-16(22)9-7-15/h6-9,11-12,27H,3-5,10,13-14H2,1-2H3
InChIKeyMIFGMRFZSCBTKF-UHFFFAOYSA-N
XLogP2.44
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91893925) is N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is CCCCN(CC)C(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O.
What is the InChIKey of N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is MIFGMRFZSCBTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-5-10-24(4-2)18(28)13-25-11-12-26-20(21(25)29)17(14-27)19(23-26)15-6-8-16(22)9-7-15/h6-9,11-12,27H,3-5,10,13-14H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 400.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91893925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).