N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline

C13H15F2N3 — CID 83089818

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cn(C)nc2C)c1F
InChIInChI=1S/C13H15F2N3/c1-8-4-5-11(14)13(12(8)15)16-6-10-7-18(3)17-9(10)2/h4-5,7,16H,6H2,1-3H3
InChIKeyAGEPPTOKFMGSNK-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.93
Rot. Bonds3

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 83089818) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID83089818
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cn(C)nc2C)c1F
InChIInChI=1S/C13H15F2N3/c1-8-4-5-11(14)13(12(8)15)16-6-10-7-18(3)17-9(10)2/h4-5,7,16H,6H2,1-3H3
InChIKeyAGEPPTOKFMGSNK-UHFFFAOYSA-N
XLogP2.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
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-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 112705206
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818225
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114842579
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-difluoropyridin-2-amine
CID 112676039
8-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-fluoroquinoline-5,8-diamine
CID 115989159
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-amine;hydrochloride
CID 126963985

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline (CID 83089818) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCc2cn(C)nc2C)c1F.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is AGEPPTOKFMGSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-8-4-5-11(14)13(12(8)15)16-6-10-7-18(3)17-9(10)2/h4-5,7,16H,6H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 251.28 g/mol, XLogP of 2.93, 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]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 83089818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).