3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

C14H16N4O3 — CID 9247878

IUPAC3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1cc(C(=O)Nc2c(C)nn(C)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-8-7-11(5-6-12(8)18(20)21)14(19)15-13-9(2)16-17(4)10(13)3/h5-7H,1-4H3,(H,15,19)
InChIKeyKOKIKXQAMFPDJH-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.51
Rot. Bonds3

About 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (PubChem CID 9247878) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
PubChem CID9247878
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1cc(C(=O)Nc2c(C)nn(C)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-8-7-11(5-6-12(8)18(20)21)14(19)15-13-9(2)16-17(4)10(13)3/h5-7H,1-4H3,(H,15,19)
InChIKeyKOKIKXQAMFPDJH-UHFFFAOYSA-N
XLogP2.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide
CID 9153012
3-chloro-4-iodo-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 103734754
3-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrobenzamide
CID 43018544
4-methyl-3-nitro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629363
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
N-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxamide
CID 35283696
3-[2-nitro-4-(trifluoromethyl)phenoxy]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 38113196
N-(6-chloropyridazin-3-yl)-3-methyl-4-nitrobenzamide
CID 115608624
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (CID 9247878) is 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is Cc1cc(C(=O)Nc2c(C)nn(C)c2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The InChIKey is KOKIKXQAMFPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-7-11(5-6-12(8)18(20)21)14(19)15-13-9(2)16-17(4)10(13)3/h5-7H,1-4H3,(H,15,19).
What are the key properties of 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide has a molecular weight of 288.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 9247878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).