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

C24H15ClN6O4 — CID 46880652

IUPACN-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1
InChIInChI=1S/C24H15ClN6O4/c25-17-11-9-14(10-12-17)19-20-21(28-27-19)24(33)30(29-23(32)15-5-2-1-3-6-15)22(26-20)16-7-4-8-18(13-16)31(34)35/h1-13H,(H,27,28)(H,29,32)
InChIKeyNCNYVILNRVTJHC-UHFFFAOYSA-N
MW486.88 g/mol
LogP4.40
Rot. Bonds5

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

N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46880652) has the molecular formula C24H15ClN6O4 and a molecular weight of 486.88 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46880652
Molecular FormulaC24H15ClN6O4
Molecular Weight486.88 g/mol
Exact Mass486.08
IUPAC NameN-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1
InChIInChI=1S/C24H15ClN6O4/c25-17-11-9-14(10-12-17)19-20-21(28-27-19)24(33)30(29-23(32)15-5-2-1-3-6-15)22(26-20)16-7-4-8-18(13-16)31(34)35/h1-13H,(H,27,28)(H,29,32)
InChIKeyNCNYVILNRVTJHC-UHFFFAOYSA-N
XLogP4.40
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 54.40
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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Related Compounds

N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864990
(Z)-N'-(1-(4-chlorophenyl)ethylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 5450497
N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
CID 46865210
3-(4-Chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137226430
N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864991
N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
CID 46864992
N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46880755
N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46880795
N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-2-phenylacetamide
CID 46880830
4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46880831
6-amino-3-(4-chlorophenyl)-5-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-one
CID 127027557
N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
CID 46880483

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]benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46880652) is N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is NCNYVILNRVTJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN6O4/c25-17-11-9-14(10-12-17)19-20-21(28-27-19)24(33)30(29-23(32)15-5-2-1-3-6-15)22(26-20)16-7-4-8-18(13-16)31(34)35/h1-13H,(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]benzamide?
N-[3-(4-chlorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 486.88 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzamide is sourced from PubChem (CID 46880652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).