2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine

C13H17FN4 — CID 112668229

IUPAC2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
SMILESCCc1nn(C)cc1CNc1cc(F)ccc1N
InChIInChI=1S/C13H17FN4/c1-3-12-9(8-18(2)17-12)7-16-13-6-10(14)4-5-11(13)15/h4-6,8,16H,3,7,15H2,1-2H3
InChIKeyQEGVWJIDCIGLLK-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.32
Rot. Bonds4

About 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine

2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine (PubChem CID 112668229) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
PubChem CID112668229
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
SMILESCCc1nn(C)cc1CNc1cc(F)ccc1N
InChIInChI=1S/C13H17FN4/c1-3-12-9(8-18(2)17-12)7-16-13-6-10(14)4-5-11(13)15/h4-6,8,16H,3,7,15H2,1-2H3
InChIKeyQEGVWJIDCIGLLK-UHFFFAOYSA-N
XLogP2.32
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine 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

1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,3-diamine
CID 112668268
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 112668224
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
N-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909034
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
CID 115990498
5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 112668216
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 112549095
2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 115990211

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine (CID 112668229) is 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine is CCc1nn(C)cc1CNc1cc(F)ccc1N.
What is the InChIKey of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
The InChIKey is QEGVWJIDCIGLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-12-9(8-18(2)17-12)7-16-13-6-10(14)4-5-11(13)15/h4-6,8,16H,3,7,15H2,1-2H3.
What are the key properties of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine has a molecular weight of 248.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 112668229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).