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

C20H24N6O4 — CID 42391545

IUPAC2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCCC(CC)C(=O)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21
InChIInChI=1S/C20H24N6O4/c1-3-15(4-2)19(27)21-8-9-25-18-17(11-23-25)20(28)24(13-22-18)12-14-6-5-7-16(10-14)26(29)30/h5-7,10-11,13,15H,3-4,8-9,12H2,1-2H3,(H,21,27)
InChIKeyGDSQIFVKAVAOKQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.10
Rot. Bonds9

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

2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide (PubChem CID 42391545) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
PubChem CID42391545
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
SMILESCCC(CC)C(=O)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21
InChIInChI=1S/C20H24N6O4/c1-3-15(4-2)19(27)21-8-9-25-18-17(11-23-25)20(28)24(13-22-18)12-14-6-5-7-16(10-14)26(29)30/h5-7,10-11,13,15H,3-4,8-9,12H2,1-2H3,(H,21,27)
InChIKeyGDSQIFVKAVAOKQ-UHFFFAOYSA-N
XLogP2.10
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.10
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

4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
CID 42391549
2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391625
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391127
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 41231826
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391174
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391764
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391722
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
The IUPAC name of 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide (CID 42391545) is 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
The canonical SMILES for 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide is CCC(CC)C(=O)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21.
What is the InChIKey of 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
The InChIKey is GDSQIFVKAVAOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-3-15(4-2)19(27)21-8-9-25-18-17(11-23-25)20(28)24(13-22-18)12-14-6-5-7-16(10-14)26(29)30/h5-7,10-11,13,15H,3-4,8-9,12H2,1-2H3,(H,21,27).
What are the key properties of 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide?
2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide has a molecular weight of 412.45 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 42391545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).