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

C13H16FN3 — CID 113351725

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
SMILESCc1cccc(NCc2cn(C)nc2C)c1F
InChIInChI=1S/C13H16FN3/c1-9-5-4-6-12(13(9)14)15-7-11-8-17(3)16-10(11)2/h4-6,8,15H,7H2,1-3H3
InChIKeyHTMURCRMEPBXTB-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.79
Rot. Bonds3

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline (PubChem CID 113351725) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
PubChem CID113351725
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
SMILESCc1cccc(NCc2cn(C)nc2C)c1F
InChIInChI=1S/C13H16FN3/c1-9-5-4-6-12(13(9)14)15-7-11-8-17(3)16-10(11)2/h4-6,8,15H,7H2,1-3H3
InChIKeyHTMURCRMEPBXTB-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1,3-dimethylpyrazol-4-yl)methylamino]naphthalen-1-ol
CID 83089796
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 107540460
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 83089818
2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-methylaniline
CID 83089565
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-6-methylaniline
CID 83092684
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
CID 83088722
N-[(2,3-dimethylphenyl)methyl]-1,3-dimethylpyrazol-4-amine
CID 103866854
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
N-[(2,3-dimethylphenyl)methyl]-2-fluoro-3-methylaniline
CID 114254476
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
CID 83089797

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline (CID 113351725) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline is Cc1cccc(NCc2cn(C)nc2C)c1F.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline?
The InChIKey is HTMURCRMEPBXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-9-5-4-6-12(13(9)14)15-7-11-8-17(3)16-10(11)2/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline has a molecular weight of 233.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline is sourced from PubChem (CID 113351725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).