N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C14H13N5O3 — CID 2094847

IUPACN-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3,(H,16,20)
InChIKeyGFEZRXYBTIQMMA-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.92
Rot. Bonds4

About N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 2094847) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID2094847
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC NameN-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3,(H,16,20)
InChIKeyGFEZRXYBTIQMMA-UHFFFAOYSA-N
XLogP1.92
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
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
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
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16961708
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24521100
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 2094847) is N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is GFEZRXYBTIQMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3,(H,16,20).
What are the key properties of N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 299.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2094847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).