3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

C20H14N6O4 — CID 122309934

IUPAC3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N6O4/c27-20(14-3-1-4-16(11-14)26(28)29)24-15-5-7-17(8-6-15)30-19-12-18(21-13-22-19)25-10-2-9-23-25/h1-13H,(H,24,27)
InChIKeyUKQFDDBGTCVTKE-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.62
Rot. Bonds6

About 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (PubChem CID 122309934) has the molecular formula C20H14N6O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
PubChem CID122309934
Molecular FormulaC20H14N6O4
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESO=C(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H14N6O4/c27-20(14-3-1-4-16(11-14)26(28)29)24-15-5-7-17(8-6-15)30-19-12-18(21-13-22-19)25-10-2-9-23-25/h1-13H,(H,24,27)
InChIKeyUKQFDDBGTCVTKE-UHFFFAOYSA-N
XLogP3.62
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.62
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

3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309180
4-iodo-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309931
3-fluoro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309820
5-bromo-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 122309753
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
2-chloro-6-fluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309602
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-nitrobenzamide
CID 122309556
3-(4-fluorophenoxy)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290727
3-methoxy-N-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122304627
1-(2-chlorophenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309662
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
(E)-3-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
CID 122309615

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (CID 122309934) is 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is O=C(Nc1ccc(Oc2cc(-n3cccn3)ncn2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The InChIKey is UKQFDDBGTCVTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O4/c27-20(14-3-1-4-16(11-14)26(28)29)24-15-5-7-17(8-6-15)30-19-12-18(21-13-22-19)25-10-2-9-23-25/h1-13H,(H,24,27).
What are the key properties of 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide has a molecular weight of 402.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is sourced from PubChem (CID 122309934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).