N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline

C13H15FN4O2 — CID 103591846

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NCc2cn(C)nc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O2/c1-8-4-12(13(18(19)20)5-11(8)14)15-6-10-7-17(3)16-9(10)2/h4-5,7,15H,6H2,1-3H3
InChIKeyUJZWYPFEGKSKAU-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.70
Rot. Bonds4

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline (PubChem CID 103591846) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
PubChem CID103591846
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NCc2cn(C)nc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O2/c1-8-4-12(13(18(19)20)5-11(8)14)15-6-10-7-17(3)16-9(10)2/h4-5,7,15H,6H2,1-3H3
InChIKeyUJZWYPFEGKSKAU-UHFFFAOYSA-N
XLogP2.70
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.70
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'}

Analyze N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 103594222
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 103591678
4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
CID 83088722
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline (CID 103591846) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline is Cc1cc(NCc2cn(C)nc2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
The InChIKey is UJZWYPFEGKSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8-4-12(13(18(19)20)5-11(8)14)15-6-10-7-17(3)16-9(10)2/h4-5,7,15H,6H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline has a molecular weight of 278.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline is sourced from PubChem (CID 103591846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).