1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide

C13H13FN4O3 — CID 841663

IUPAC1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(C)ccc2F)n1
InChIInChI=1S/C13H13FN4O3/c1-3-17-7-11(18(20)21)12(16-17)13(19)15-10-6-8(2)4-5-9(10)14/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyMBKKETRTSLKLCX-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.51
Rot. Bonds4

About 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide

1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide (PubChem CID 841663) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
PubChem CID841663
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(C)ccc2F)n1
InChIInChI=1S/C13H13FN4O3/c1-3-17-7-11(18(20)21)12(16-17)13(19)15-10-6-8(2)4-5-9(10)14/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyMBKKETRTSLKLCX-UHFFFAOYSA-N
XLogP2.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
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

1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284480
1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19580041
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033
N-(2-fluoro-5-methylphenyl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 19261955
N-(2-fluoro-5-methylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103746875
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063
5-amino-N-(2-fluoro-5-methylphenyl)-2-nitrobenzamide
CID 62156286
N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19328845
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263126
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide (CID 841663) is 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(C)ccc2F)n1.
What is the InChIKey of 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is MBKKETRTSLKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-3-17-7-11(18(20)21)12(16-17)13(19)15-10-6-8(2)4-5-9(10)14/h4-7H,3H2,1-2H3,(H,15,19).
What are the key properties of 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 292.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 841663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).