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

C13H14N4O3 — CID 692973

IUPAC4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O3/c1-8-12(9(2)16(3)15-8)14-13(18)10-4-6-11(7-5-10)17(19)20/h4-7H,1-3H3,(H,14,18)
InChIKeyYJIQYIJCGIHAKZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.20
Rot. Bonds3

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

4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (PubChem CID 692973) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
PubChem CID692973
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O3/c1-8-12(9(2)16(3)15-8)14-13(18)10-4-6-11(7-5-10)17(19)20/h4-7H,1-3H3,(H,14,18)
InChIKeyYJIQYIJCGIHAKZ-UHFFFAOYSA-N
XLogP2.20
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.20
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

methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 9247878
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
N-(1,3,5-trimethylpyrazol-4-yl)pyridine-4-carboxamide
CID 35283696
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
CID 102468027
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 21369267
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
1-methyl-4-[(4-nitrobenzoyl)amino]-3-propylpyrazole-5-carboxamide
CID 11695639
4-morpholin-4-ylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 8894997

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The IUPAC name of 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (CID 692973) is 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The canonical SMILES for 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is Cc1nn(C)c(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The InChIKey is YJIQYIJCGIHAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-12(9(2)16(3)15-8)14-13(18)10-4-6-11(7-5-10)17(19)20/h4-7H,1-3H3,(H,14,18).
What are the key properties of 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide has a molecular weight of 274.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 692973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).