3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C21H17ClFN5O2 — CID 40908789

IUPAC3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFN5O2/c22-16-5-2-4-15(10-16)20(29)24-7-8-28-19-18(11-26-28)21(30)27(13-25-19)12-14-3-1-6-17(23)9-14/h1-6,9-11,13H,7-8,12H2,(H,24,29)
InChIKeySEPUFMIOZYXHLU-UHFFFAOYSA-N
MW425.85 g/mol
LogP2.86
Rot. Bonds6

About 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 40908789) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID40908789
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFN5O2/c22-16-5-2-4-15(10-16)20(29)24-7-8-28-19-18(11-26-28)21(30)27(13-25-19)12-14-3-1-6-17(23)9-14/h1-6,9-11,13H,7-8,12H2,(H,24,29)
InChIKeySEPUFMIOZYXHLU-UHFFFAOYSA-N
XLogP2.86
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391978
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-methoxybenzamide
CID 42391146
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
CID 42391147
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 40908753
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391127
2-(4-chlorophenoxy)-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 40908823
2,4-dichloro-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391446
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
CID 40908844
2-(4-fluorophenoxy)-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908832
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 40908789) is 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is O=C(NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is SEPUFMIOZYXHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-16-5-2-4-15(10-16)20(29)24-7-8-28-19-18(11-26-28)21(30)27(13-25-19)12-14-3-1-6-17(23)9-14/h1-6,9-11,13H,7-8,12H2,(H,24,29).
What are the key properties of 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 425.85 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 40908789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).