2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C21H17N7O5S — CID 46426251

IUPAC2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)sc2c1CCC2
InChIInChI=1S/C21H17N7O5S/c22-18(30)17-11-4-3-7-15(11)34-20(17)25-16(29)9-26-10-23-19-12(21(26)31)8-24-27(19)13-5-1-2-6-14(13)28(32)33/h1-2,5-6,8,10H,3-4,7,9H2,(H2,22,30)(H,25,29)
InChIKeyPCPUTGANXPMIKI-UHFFFAOYSA-N
MW479.48 g/mol
LogP1.78
Rot. Bonds6

About 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 46426251) has the molecular formula C21H17N7O5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID46426251
Molecular FormulaC21H17N7O5S
Molecular Weight479.48 g/mol
Exact Mass479.10
IUPAC Name2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)sc2c1CCC2
InChIInChI=1S/C21H17N7O5S/c22-18(30)17-11-4-3-7-15(11)34-20(17)25-16(29)9-26-10-23-19-12(21(26)31)8-24-27(19)13-5-1-2-6-14(13)28(32)33/h1-2,5-6,8,10H,3-4,7,9H2,(H2,22,30)(H,25,29)
InChIKeyPCPUTGANXPMIKI-UHFFFAOYSA-N
XLogP1.78
TPSA168.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
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-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide
CID 46426249
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
ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19617167
2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylphenyl)acetamide
CID 46426265
N-(3-fluorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426266
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55664944
N-(3-methoxyphenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426301
N-(1,2-diphenylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55643572
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426295
N-(1-naphthalen-1-ylethyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46435844
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 46426251) is 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)sc2c1CCC2.
What is the InChIKey of 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is PCPUTGANXPMIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O5S/c22-18(30)17-11-4-3-7-15(11)34-20(17)25-16(29)9-26-10-23-19-12(21(26)31)8-24-27(19)13-5-1-2-6-14(13)28(32)33/h1-2,5-6,8,10H,3-4,7,9H2,(H2,22,30)(H,25,29).
What are the key properties of 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 46426251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).