2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide

C23H22N6O5 — CID 42391625

IUPAC2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCc1cccc(OCC(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)c1
InChIInChI=1S/C23H22N6O5/c1-16-4-2-7-19(10-16)34-14-21(30)24-8-9-28-22-20(12-26-28)23(31)27(15-25-22)13-17-5-3-6-18(11-17)29(32)33/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,24,30)
InChIKeyDTRGEFXKZQSTIF-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.05
Rot. Bonds9

About 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 42391625) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID42391625
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCc1cccc(OCC(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)c1
InChIInChI=1S/C23H22N6O5/c1-16-4-2-7-19(10-16)34-14-21(30)24-8-9-28-22-20(12-26-28)23(31)27(15-25-22)13-17-5-3-6-18(11-17)29(32)33/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,24,30)
InChIKeyDTRGEFXKZQSTIF-UHFFFAOYSA-N
XLogP2.05
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 42391090
2-ethoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391957
2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391545
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
2-(4-fluorophenoxy)-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908832
N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
CID 42391549
2-(4-chlorophenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908342
2,2-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 42391944
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
3,4,5-trimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391975
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391764

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 42391625) is 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide is Cc1cccc(OCC(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is DTRGEFXKZQSTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-16-4-2-7-19(10-16)34-14-21(30)24-8-9-28-22-20(12-26-28)23(31)27(15-25-22)13-17-5-3-6-18(11-17)29(32)33/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,24,30).
What are the key properties of 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 462.47 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 42391625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).