3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline

C12H13ClFN3 — CID 83085930

IUPAC3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCc1nn(C)cc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3/c1-8-9(7-17(2)16-8)6-15-10-3-4-12(14)11(13)5-10/h3-5,7,15H,6H2,1-2H3
InChIKeyJUKNFKIYWLGIGW-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.13
Rot. Bonds3

About 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline

3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 83085930) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
PubChem CID83085930
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCc1nn(C)cc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3/c1-8-9(7-17(2)16-8)6-15-10-3-4-12(14)11(13)5-10/h3-5,7,15H,6H2,1-2H3
InChIKeyJUKNFKIYWLGIGW-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline 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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzamide
CID 83086550
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]-N,N-dimethylbenzamide
CID 83089965
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 83089818
1-(2,4-dichlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112705196
6-[(1,3-dimethylpyrazol-4-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 83090137
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-1-methylpyridin-2-one
CID 83088804
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
CID 54977814
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline (CID 83085930) is 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline is Cc1nn(C)cc1CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is JUKNFKIYWLGIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8-9(7-17(2)16-8)6-15-10-3-4-12(14)11(13)5-10/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline?
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline has a molecular weight of 253.71 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 83085930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).