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

C22H18ClFN4O3 — CID 91887268

IUPACN-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O
InChIInChI=1S/C22H18ClFN4O3/c1-13-17(23)3-2-4-18(13)25-19(30)11-27-9-10-28-21(22(27)31)16(12-29)20(26-28)14-5-7-15(24)8-6-14/h2-10,29H,11-12H2,1H3,(H,25,30)
InChIKeyGLNLFKQKHQSBHD-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.39
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 91887268) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID91887268
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O
InChIInChI=1S/C22H18ClFN4O3/c1-13-17(23)3-2-4-18(13)25-19(30)11-27-9-10-28-21(22(27)31)16(12-29)20(26-28)14-5-7-15(24)8-6-14/h2-10,29H,11-12H2,1H3,(H,25,30)
InChIKeyGLNLFKQKHQSBHD-UHFFFAOYSA-N
XLogP3.39
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
CID 91887249
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 91887239
N-(3-fluoro-4-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91887259
N-[(4-fluorophenyl)methyl]-2-[3-(hydroxymethyl)-2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91894137
N-(3,4-difluorophenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91887300
2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-methyl-N-phenylacetamide
CID 91903896
2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 91887325
N-tert-butyl-2-[3-(hydroxymethyl)-4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 91913713
1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 82107998
5-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91894143
3-(hydroxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 91887199
2-(4-fluorophenyl)-3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91887273

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 91887268) is N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is Cc1c(Cl)cccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is GLNLFKQKHQSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-13-17(23)3-2-4-18(13)25-19(30)11-27-9-10-28-21(22(27)31)16(12-29)20(26-28)14-5-7-15(24)8-6-14/h2-10,29H,11-12H2,1H3,(H,25,30).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 440.86 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 91887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).