3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide

C14H15N5O4 — CID 78779126

IUPAC3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
SMILESCc1nn(CC(=O)Nc2cccc(C(N)=O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-8-13(19(22)23)9(2)18(17-8)7-12(20)16-11-5-3-4-10(6-11)14(15)21/h3-6H,7H2,1-2H3,(H2,15,21)(H,16,20)
InChIKeyMAJFQPRBXVWBHI-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.15
Rot. Bonds5

About 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide

3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide (PubChem CID 78779126) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
PubChem CID78779126
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
SMILESCc1nn(CC(=O)Nc2cccc(C(N)=O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-8-13(19(22)23)9(2)18(17-8)7-12(20)16-11-5-3-4-10(6-11)14(15)21/h3-6H,7H2,1-2H3,(H2,15,21)(H,16,20)
InChIKeyMAJFQPRBXVWBHI-UHFFFAOYSA-N
XLogP1.15
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 34607878
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 42009753
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide?
The IUPAC name of 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide (CID 78779126) is 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide?
The canonical SMILES for 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide is Cc1nn(CC(=O)Nc2cccc(C(N)=O)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide?
The InChIKey is MAJFQPRBXVWBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-8-13(19(22)23)9(2)18(17-8)7-12(20)16-11-5-3-4-10(6-11)14(15)21/h3-6H,7H2,1-2H3,(H2,15,21)(H,16,20).
What are the key properties of 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide?
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide has a molecular weight of 317.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 78779126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).