N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

C23H14ClN7O4 — CID 46880483

IUPACN-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1cccnc1
InChIInChI=1S/C23H14ClN7O4/c24-16-8-6-13(7-9-16)18-19-20(28-27-18)23(33)30(29-22(32)15-4-2-10-25-12-15)21(26-19)14-3-1-5-17(11-14)31(34)35/h1-12H,(H,27,28)(H,29,32)
InChIKeyQHFBOGZEDHXQFJ-UHFFFAOYSA-N
MW487.86 g/mol
LogP3.79
Rot. Bonds5

About N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (PubChem CID 46880483) has the molecular formula C23H14ClN7O4 and a molecular weight of 487.86 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
PubChem CID46880483
Molecular FormulaC23H14ClN7O4
Molecular Weight487.86 g/mol
Exact Mass487.08
IUPAC NameN-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1cccnc1
InChIInChI=1S/C23H14ClN7O4/c24-16-8-6-13(7-9-16)18-19-20(28-27-18)23(33)30(29-22(32)15-4-2-10-25-12-15)21(26-19)14-3-1-5-17(11-14)31(34)35/h1-12H,(H,27,28)(H,29,32)
InChIKeyQHFBOGZEDHXQFJ-UHFFFAOYSA-N
XLogP3.79
TPSA148.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (CID 46880483) is N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1cccnc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?
The InChIKey is QHFBOGZEDHXQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN7O4/c24-16-8-6-13(7-9-16)18-19-20(28-27-18)23(33)30(29-22(32)15-4-2-10-25-12-15)21(26-19)14-3-1-5-17(11-14)31(34)35/h1-12H,(H,27,28)(H,29,32).
What are the key properties of N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?
N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide has a molecular weight of 487.86 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46880483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).