N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C27H22N6O4 — CID 55643572

IUPACN-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N6O4/c34-25(30-22(20-11-5-2-6-12-20)15-19-9-3-1-4-10-19)17-31-18-28-26-21(27(31)35)16-29-32(26)23-13-7-8-14-24(23)33(36)37/h1-14,16,18,22H,15,17H2,(H,30,34)
InChIKeyLQBAPIIETUIXSE-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.59
Rot. Bonds8

About N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 55643572) has the molecular formula C27H22N6O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
PubChem CID55643572
Molecular FormulaC27H22N6O4
Molecular Weight494.51 g/mol
Exact Mass494.17
IUPAC NameN-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N6O4/c34-25(30-22(20-11-5-2-6-12-20)15-19-9-3-1-4-10-19)17-31-18-28-26-21(27(31)35)16-29-32(26)23-13-7-8-14-24(23)33(36)37/h1-14,16,18,22H,15,17H2,(H,30,34)
InChIKeyLQBAPIIETUIXSE-UHFFFAOYSA-N
XLogP3.59
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.59
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-(1,2-diphenylethyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 24682393
N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46435844
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylphenyl)acetamide
CID 46426265
N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426280
N-(4-methylphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 43068176
N-(3-fluorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426266
N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426301
2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide
CID 46426249
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55664944
5-(3-hydroxypropyl)-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 110892019
5-[2-(3-bromophenyl)-2-hydroxyethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112840078
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
CID 46426244

Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 55643572) is N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
The InChIKey is LQBAPIIETUIXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4/c34-25(30-22(20-11-5-2-6-12-20)15-19-9-3-1-4-10-19)17-31-18-28-26-21(27(31)35)16-29-32(26)23-13-7-8-14-24(23)33(36)37/h1-14,16,18,22H,15,17H2,(H,30,34).
What are the key properties of N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?
N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 494.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 55643572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).