N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

C21H18N6O4 — CID 46880603

IUPACN-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCc1[nH]nc2c(=O)n(NC(=O)c3ccccc3)c(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C21H18N6O4/c1-2-7-16-17-18(24-23-16)21(29)26(25-20(28)13-8-4-3-5-9-13)19(22-17)14-10-6-11-15(12-14)27(30)31/h3-6,8-12H,2,7H2,1H3,(H,23,24)(H,25,28)
InChIKeyKMJNSIORMJVKPS-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.03
Rot. Bonds6

About N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46880603) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46880603
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC NameN-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCc1[nH]nc2c(=O)n(NC(=O)c3ccccc3)c(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C21H18N6O4/c1-2-7-16-17-18(24-23-16)21(29)26(25-20(28)13-8-4-3-5-9-13)19(22-17)14-10-6-11-15(12-14)27(30)31/h3-6,8-12H,2,7H2,1H3,(H,23,24)(H,25,28)
InChIKeyKMJNSIORMJVKPS-UHFFFAOYSA-N
XLogP3.03
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46880603) is N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is CCCc1[nH]nc2c(=O)n(NC(=O)c3ccccc3)c(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is KMJNSIORMJVKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-2-7-16-17-18(24-23-16)21(29)26(25-20(28)13-8-4-3-5-9-13)19(22-17)14-10-6-11-15(12-14)27(30)31/h3-6,8-12H,2,7H2,1H3,(H,23,24)(H,25,28).
What are the key properties of N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 418.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-nitrophenyl)-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 46880603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).