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

C24H24N6O6 — CID 46426367

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C24H24N6O6/c1-4-27(13-16-9-10-20(35-2)21(11-16)36-3)22(31)14-28-15-25-23-17(24(28)32)12-26-29(23)18-7-5-6-8-19(18)30(33)34/h5-12,15H,4,13-14H2,1-3H3
InChIKeyNVNDTOYYUSDKSS-UHFFFAOYSA-N
MW492.49 g/mol
LogP2.56
Rot. Bonds9

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

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 46426367) has the molecular formula C24H24N6O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID46426367
Molecular FormulaC24H24N6O6
Molecular Weight492.49 g/mol
Exact Mass492.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C24H24N6O6/c1-4-27(13-16-9-10-20(35-2)21(11-16)36-3)22(31)14-28-15-25-23-17(24(28)32)12-26-29(23)18-7-5-6-8-19(18)30(33)34/h5-12,15H,4,13-14H2,1-3H3
InChIKeyNVNDTOYYUSDKSS-UHFFFAOYSA-N
XLogP2.56
TPSA134.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
CID 46426244
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55643441
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55400060
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251
N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426301
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426323
5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 110892019
5-[(4-methylphenyl)methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426252
N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 38400635
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 30840588
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426393

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 46426367) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is NVNDTOYYUSDKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6/c1-4-27(13-16-9-10-20(35-2)21(11-16)36-3)22(31)14-28-15-25-23-17(24(28)32)12-26-29(23)18-7-5-6-8-19(18)30(33)34/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 492.49 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 46426367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).