N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine

C13H14F2N4O2 — CID 107462425

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-3-11-12(7-18(2)17-11)16-6-8-4-13(19(20)21)10(15)5-9(8)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyIYGABHNENPVRAX-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.78
Rot. Bonds5

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine (PubChem CID 107462425) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
PubChem CID107462425
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-3-11-12(7-18(2)17-11)16-6-8-4-13(19(20)21)10(15)5-9(8)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyIYGABHNENPVRAX-UHFFFAOYSA-N
XLogP2.78
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.78
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

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909085
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine
CID 107462923
3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine
CID 103909014
N-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909034
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
CID 107630959
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine (CID 107462425) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine is CCc1nn(C)cc1NCc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine?
The InChIKey is IYGABHNENPVRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-3-11-12(7-18(2)17-11)16-6-8-4-13(19(20)21)10(15)5-9(8)14/h4-5,7,16H,3,6H2,1-2H3.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine has a molecular weight of 296.28 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine is sourced from PubChem (CID 107462425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).