N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

C21H17ClFN5O2 — CID 16882839

IUPACN-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17ClFN5O2/c1-13-17(22)3-2-4-18(13)26-19(29)9-10-27-12-24-20-16(21(27)30)11-25-28(20)15-7-5-14(23)6-8-15/h2-8,11-12H,9-10H2,1H3,(H,26,29)
InChIKeyIVFLJBAPRVMLBY-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.71
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (PubChem CID 16882839) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
PubChem CID16882839
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17ClFN5O2/c1-13-17(22)3-2-4-18(13)26-19(29)9-10-27-12-24-20-16(21(27)30)11-25-28(20)15-7-5-14(23)6-8-15/h2-8,11-12H,9-10H2,1H3,(H,26,29)
InChIKeyIVFLJBAPRVMLBY-UHFFFAOYSA-N
XLogP3.71
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-phenylpropanamide
CID 16882781
N-(3-acetamidophenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882882
3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16882872
N-(3-chloro-2-methylphenyl)-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433658
3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-naphthalen-1-ylpropanamide
CID 16883207
N-(2,4-dichlorophenyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882430
N-[(4-fluorophenyl)methyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883143
2-[3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
CID 16883274
N-(2-chlorophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590379
N-(3-fluoro-4-methylphenyl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882453
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylquinolin-4-yl)propanamide
CID 16883244

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (CID 16882839) is N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is Cc1c(Cl)cccc1NC(=O)CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The InChIKey is IVFLJBAPRVMLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-13-17(22)3-2-4-18(13)26-19(29)9-10-27-12-24-20-16(21(27)30)11-25-28(20)15-7-5-14(23)6-8-15/h2-8,11-12H,9-10H2,1H3,(H,26,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide has a molecular weight of 425.85 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 16882839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).