3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine

C17H19FN6O2 — CID 133441220

IUPAC3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(-n3ccnc3C)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19FN6O2/c1-4-14-16(24(25)26)17(22(3)21-14)20-10-12-5-6-15(13(18)9-12)23-8-7-19-11(23)2/h5-9,20H,4,10H2,1-3H3
InChIKeyAEAXJPOGBLSKIS-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.14
Rot. Bonds6

About 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine

3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine (PubChem CID 133441220) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine
PubChem CID133441220
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(-n3ccnc3C)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19FN6O2/c1-4-14-16(24(25)26)17(22(3)21-14)20-10-12-5-6-15(13(18)9-12)23-8-7-19-11(23)2/h5-9,20H,4,10H2,1-3H3
InChIKeyAEAXJPOGBLSKIS-UHFFFAOYSA-N
XLogP3.14
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133441293
4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133274404
2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133274418
4-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3-ethyl-1-methyl-5-(2-methylimidazol-1-yl)-4-nitropyrazole
CID 66015700
3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
4-bromo-5-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303823
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 86845340
3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441121
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine (CID 133441220) is 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccc(-n3ccnc3C)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is AEAXJPOGBLSKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2/c1-4-14-16(24(25)26)17(22(3)21-14)20-10-12-5-6-15(13(18)9-12)23-8-7-19-11(23)2/h5-9,20H,4,10H2,1-3H3.
What are the key properties of 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine?
3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 358.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133441220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).