2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide

C19H13ClN6O4 — CID 16804179

IUPAC2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cnc32)cc1
InChIInChI=1S/C19H13ClN6O4/c1-11-2-4-12(5-3-11)25-17-15(9-22-25)19(28)24(10-21-17)23-18(27)14-8-13(26(29)30)6-7-16(14)20/h2-10H,1H3,(H,23,27)
InChIKeyNHXHFCIUHWXBRR-UHFFFAOYSA-N
MW424.80 g/mol
LogP2.84
Rot. Bonds4

About 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide

2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide (PubChem CID 16804179) has the molecular formula C19H13ClN6O4 and a molecular weight of 424.80 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide
PubChem CID16804179
Molecular FormulaC19H13ClN6O4
Molecular Weight424.80 g/mol
Exact Mass424.07
IUPAC Name2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide
SMILESCc1ccc(-n2ncc3c(=O)n(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cnc32)cc1
InChIInChI=1S/C19H13ClN6O4/c1-11-2-4-12(5-3-11)25-17-15(9-22-25)19(28)24(10-21-17)23-18(27)14-8-13(26(29)30)6-7-16(14)20/h2-10H,1H3,(H,23,27)
InChIKeyNHXHFCIUHWXBRR-UHFFFAOYSA-N
XLogP2.84
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 52.84
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

2,5-dichloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804171
4-chloro-3-nitro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804109
2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804165
2-chloro-6-fluoro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804172
N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 18586689
2,4-dichloro-N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811162
2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide
CID 41241905
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 42525032
2-chloro-6-fluoro-N-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)benzamide
CID 16804100
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]naphthalene-1-carboxamide
CID 16811207
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 30693711

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide (CID 16804179) is 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide is Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cnc32)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide?
The InChIKey is NHXHFCIUHWXBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O4/c1-11-2-4-12(5-3-11)25-17-15(9-22-25)19(28)24(10-21-17)23-18(27)14-8-13(26(29)30)6-7-16(14)20/h2-10H,1H3,(H,23,27).
What are the key properties of 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide?
2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide has a molecular weight of 424.80 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 16804179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).