4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide

C17H16N6O3 — CID 122300769

IUPAC4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
SMILESCc1nn(-c2ncc(NC(=O)c3ccc([N+](=O)[O-])cc3)cn2)c(C)c1C
InChIInChI=1S/C17H16N6O3/c1-10-11(2)21-22(12(10)3)17-18-8-14(9-19-17)20-16(24)13-4-6-15(7-5-13)23(25)26/h4-9H,1-3H3,(H,20,24)
InChIKeyIOPVTNBXIIITSJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.75
Rot. Bonds4

About 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide

4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide (PubChem CID 122300769) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
PubChem CID122300769
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
SMILESCc1nn(-c2ncc(NC(=O)c3ccc([N+](=O)[O-])cc3)cn2)c(C)c1C
InChIInChI=1S/C17H16N6O3/c1-10-11(2)21-22(12(10)3)17-18-8-14(9-19-17)20-16(24)13-4-6-15(7-5-13)23(25)26/h4-9H,1-3H3,(H,20,24)
InChIKeyIOPVTNBXIIITSJ-UHFFFAOYSA-N
XLogP2.75
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

4-(trifluoromethyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 121112535
3-fluoro-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 122300685
3-bromo-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 122300762
N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide
CID 122300962
2,6-difluoro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 71789825
4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]thiadiazole-5-carboxamide
CID 71789831
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
3-phenyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]propanamide
CID 121112541
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
2,4,5-trifluoro-3-methoxy-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 122300701
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide?
The IUPAC name of 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide (CID 122300769) is 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide is Cc1nn(-c2ncc(NC(=O)c3ccc([N+](=O)[O-])cc3)cn2)c(C)c1C.
What is the InChIKey of 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide?
The InChIKey is IOPVTNBXIIITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-10-11(2)21-22(12(10)3)17-18-8-14(9-19-17)20-16(24)13-4-6-15(7-5-13)23(25)26/h4-9H,1-3H3,(H,20,24).
What are the key properties of 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide?
4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide has a molecular weight of 352.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 122300769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).