N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C13H15FN4O2 — CID 43554215

IUPACN-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15FN4O2/c1-9-12(18(19)20)13(17(2)16-9)15-8-7-10-3-5-11(14)6-4-10/h3-6,15H,7-8H2,1-2H3
InChIKeyHHNFYTFNGXTBQC-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.43
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 43554215) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID43554215
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15FN4O2/c1-9-12(18(19)20)13(17(2)16-9)15-8-7-10-3-5-11(14)6-4-10/h3-6,15H,7-8H2,1-2H3
InChIKeyHHNFYTFNGXTBQC-UHFFFAOYSA-N
XLogP2.43
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.43
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-(4-fluorobenzyl)-5-methyl-3-nitro-1H-pyrazole
CID 1506733
N-methyl-1-(4-methylphenyl)-4-nitro-1H-pyrazol-5-amine
CID 4318318
1-(2-Fluoro-benzyl)-5-methyl-3-nitro-1H-pyrazole
CID 823300
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-phenethyl-acetamide
CID 3104809
(1E)-1-(2,4-difluorophenyl)ethanone (1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)hydrazone
CID 9629922
1,3-dimethyl-4-(3-nitrophenyl)-7,8-dihydro-6H-pyrazolo[5,4-e][1,4]diazepine
CID 136114679
1-(4-fluorobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 842805
4-(3-fluorophenyl)-1,3-dimethyl-7,8-dihydro-6H-pyrazolo[5,4-e][1,4]diazepine
CID 136114664
3-ethyl-4-(3-fluorophenyl)-1-methyl-7,8-dihydro-6H-pyrazolo[5,4-e][1,4]diazepine
CID 136114682
5-Amino-1-methyl-4-nitroso-3-phenylpyrazole
CID 5325343
N-(4-fluorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
CID 125494050
N-benzyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104808

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 43554215) is N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCCc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is HHNFYTFNGXTBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-9-12(18(19)20)13(17(2)16-9)15-8-7-10-3-5-11(14)6-4-10/h3-6,15H,7-8H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 278.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 43554215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).