N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide

C22H19ClFN5O2 — CID 20961129

IUPACN-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
SMILESCc1nn(-c2ccccc2)c2c1nc(CCC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H19ClFN5O2/c1-13-20-21(29(27-13)15-6-4-3-5-7-15)28(2)22(31)18(26-20)10-11-19(30)25-14-8-9-17(24)16(23)12-14/h3-9,12H,10-11H2,1-2H3,(H,25,30)
InChIKeyXRSNXPAKFZDJAS-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.79
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide

N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide (PubChem CID 20961129) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
PubChem CID20961129
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
SMILESCc1nn(-c2ccccc2)c2c1nc(CCC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C22H19ClFN5O2/c1-13-20-21(29(27-13)15-6-4-3-5-7-15)28(2)22(31)18(26-20)10-11-19(30)25-14-8-9-17(24)16(23)12-14/h3-9,12H,10-11H2,1-2H3,(H,25,30)
InChIKeyXRSNXPAKFZDJAS-UHFFFAOYSA-N
XLogP3.79
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
CID 20961135
N-(1,3-benzodioxol-5-yl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961058
N-[(4-chlorophenyl)methyl]-3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
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3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 46346235
N-(2,6-dimethylphenyl)-3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
CID 46346232
N-(3-chloro-4-fluorophenyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanamide
CID 110650112
N-[2-(dimethylamino)ethyl]-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961040
N-(3-chloro-4-fluorophenyl)-3-(3,6-dimethyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 30865553
N-(3,4-difluorophenyl)-3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 20961278
N-[2-(diethylamino)ethyl]-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961052
N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
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N-(3,4-difluorophenyl)-3-(6-ethoxy-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide (CID 20961129) is N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide is Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide?
The InChIKey is XRSNXPAKFZDJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-13-20-21(29(27-13)15-6-4-3-5-7-15)28(2)22(31)18(26-20)10-11-19(30)25-14-8-9-17(24)16(23)12-14/h3-9,12H,10-11H2,1-2H3,(H,25,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide?
N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide has a molecular weight of 439.88 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3,7-dimethyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide is sourced from PubChem (CID 20961129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).