N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide

C14H13N5O3 — CID 19280913

IUPACN-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C
InChIInChI=1S/C14H13N5O3/c1-3-18-9(2)12(8-16-18)14(20)17-13-5-4-11(19(21)22)6-10(13)7-15/h4-6,8H,3H2,1-2H3,(H,17,20)
InChIKeyUIPXNXQCTGBRLX-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.24
Rot. Bonds4

About N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide

N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide (PubChem CID 19280913) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
PubChem CID19280913
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC NameN-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C
InChIInChI=1S/C14H13N5O3/c1-3-18-9(2)12(8-16-18)14(20)17-13-5-4-11(19(21)22)6-10(13)7-15/h4-6,8H,3H2,1-2H3,(H,17,20)
InChIKeyUIPXNXQCTGBRLX-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

N-(2-cyanophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280815
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654
N-(1-ethyl-5-methylpyrazol-4-yl)-3,5-dinitrobenzamide
CID 19394271
N-(4-cyano-2-methoxyphenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 154780004
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281743
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
N-(2-hydroxy-4-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474180
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
N-(2-cyano-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534572
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19512081

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide (CID 19280913) is N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide is CCn1ncc(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide?
The InChIKey is UIPXNXQCTGBRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-3-18-9(2)12(8-16-18)14(20)17-13-5-4-11(19(21)22)6-10(13)7-15/h4-6,8H,3H2,1-2H3,(H,17,20).
What are the key properties of N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide?
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide has a molecular weight of 299.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 19280913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).