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

C22H19FN6O4 — CID 42391454

IUPACN-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19FN6O4/c1-14-17(3-2-4-19(14)29(32)33)21(30)24-9-10-28-20-18(11-26-28)22(31)27(13-25-20)12-15-5-7-16(23)8-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,24,30)
InChIKeyJPQQSPYGXSFTOB-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.43
Rot. Bonds7

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

N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 42391454) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID42391454
Molecular FormulaC22H19FN6O4
Molecular Weight450.43 g/mol
Exact Mass450.15
IUPAC NameN-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H19FN6O4/c1-14-17(3-2-4-19(14)29(32)33)21(30)24-9-10-28-20-18(11-26-28)22(31)27(13-25-20)12-15-5-7-16(23)8-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,24,30)
InChIKeyJPQQSPYGXSFTOB-UHFFFAOYSA-N
XLogP2.43
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 41231826
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 42391455
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391174
2,4-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908525
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
2,4-dichloro-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391446
methyl 2-[2-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-2-oxoethyl]benzoate
CID 42391535
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391400
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 42391494
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391722
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide (CID 42391454) is N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is JPQQSPYGXSFTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4/c1-14-17(3-2-4-19(14)29(32)33)21(30)24-9-10-28-20-18(11-26-28)22(31)27(13-25-20)12-15-5-7-16(23)8-6-15/h2-8,11,13H,9-10,12H2,1H3,(H,24,30).
What are the key properties of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 450.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 42391454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).