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

C21H15ClF2N4O3 — CID 91887257

IUPACN-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H15ClF2N4O3/c22-13-3-6-17(16(24)9-13)25-18(30)10-27-7-8-28-20(21(27)31)15(11-29)19(26-28)12-1-4-14(23)5-2-12/h1-9,29H,10-11H2,(H,25,30)
InChIKeyZFQJDNZDBXXMKM-UHFFFAOYSA-N
MW444.83 g/mol
LogP3.23
Rot. Bonds5

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

N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887257) has the molecular formula C21H15ClF2N4O3 and a molecular weight of 444.83 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887257
Molecular FormulaC21H15ClF2N4O3
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESO=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H15ClF2N4O3/c22-13-3-6-17(16(24)9-13)25-18(30)10-27-7-8-28-20(21(27)31)15(11-29)19(26-28)12-1-4-14(23)5-2-12/h1-9,29H,10-11H2,(H,25,30)
InChIKeyZFQJDNZDBXXMKM-UHFFFAOYSA-N
XLogP3.23
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887257) is N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is O=C(Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is ZFQJDNZDBXXMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3/c22-13-3-6-17(16(24)9-13)25-18(30)10-27-7-8-28-20(21(27)31)15(11-29)19(26-28)12-1-4-14(23)5-2-12/h1-9,29H,10-11H2,(H,25,30).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 444.83 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).