N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide

C22H18BrFN4O2 — CID 53332363

IUPACN-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
SMILESO=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccc(Br)cc1
InChIInChI=1S/C22H18BrFN4O2/c23-17-5-1-15(2-6-17)14-25-21(29)9-10-27-11-12-28-20(22(27)30)13-19(26-28)16-3-7-18(24)8-4-16/h1-8,11-13H,9-10,14H2,(H,25,29)
InChIKeyHTHJOHMUWZVBKR-UHFFFAOYSA-N
MW469.31 g/mol
LogP3.77
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide

N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide (PubChem CID 53332363) has the molecular formula C22H18BrFN4O2 and a molecular weight of 469.31 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
PubChem CID53332363
Molecular FormulaC22H18BrFN4O2
Molecular Weight469.31 g/mol
Exact Mass468.06
IUPAC NameN-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
SMILESO=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccc(Br)cc1
InChIInChI=1S/C22H18BrFN4O2/c23-17-5-1-15(2-6-17)14-25-21(29)9-10-27-11-12-28-20(22(27)30)13-19(26-28)16-3-7-18(24)8-4-16/h1-8,11-13H,9-10,14H2,(H,25,29)
InChIKeyHTHJOHMUWZVBKR-UHFFFAOYSA-N
XLogP3.77
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)propanamide
CID 53152439
3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-phenylpropyl)propanamide
CID 53332375
N-benzyl-3-[4-oxo-2-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332287
N-cyclopropyl-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 155976929
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 53332248
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332340
3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95183218
N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56684997
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53332891
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332247
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-propylpropanamide
CID 53332228
3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
CID 71825213

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide (CID 53332363) is N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide is O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
The InChIKey is HTHJOHMUWZVBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O2/c23-17-5-1-15(2-6-17)14-25-21(29)9-10-27-11-12-28-20(22(27)30)13-19(26-28)16-3-7-18(24)8-4-16/h1-8,11-13H,9-10,14H2,(H,25,29).
What are the key properties of N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide has a molecular weight of 469.31 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide is sourced from PubChem (CID 53332363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).