1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide

C13H13FN4O3 — CID 1224594

IUPAC1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1F
InChIInChI=1S/C13H13FN4O3/c1-2-17-12(11(8-16-17)18(20)21)13(19)15-7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H,15,19)
InChIKeyRTOMUFMOALXEFU-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.88
Rot. Bonds5

About 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide

1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide (PubChem CID 1224594) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
PubChem CID1224594
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1F
InChIInChI=1S/C13H13FN4O3/c1-2-17-12(11(8-16-17)18(20)21)13(19)15-7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H,15,19)
InChIKeyRTOMUFMOALXEFU-UHFFFAOYSA-N
XLogP1.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.88
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

4-chloro-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 3321903
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462
N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476403
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-nitrobenzamide
CID 19296653
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
1-ethyl-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19476569
3-(3,4-difluorophenyl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 46105471
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide (CID 1224594) is 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1F.
What is the InChIKey of 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide?
The InChIKey is RTOMUFMOALXEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-17-12(11(8-16-17)18(20)21)13(19)15-7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H,15,19).
What are the key properties of 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide?
1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide has a molecular weight of 292.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1224594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).