4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline

C13H15F2N3S — CID 79579399

IUPAC4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1c(CNc2ccc(SC(F)F)cc2)cnn1C
InChIInChI=1S/C13H15F2N3S/c1-9-10(8-17-18(9)2)7-16-11-3-5-12(6-4-11)19-13(14)15/h3-6,8,13,16H,7H2,1-2H3
InChIKeyPIPXWDCWSLLPPU-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.66
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline

4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline (PubChem CID 79579399) has the molecular formula C13H15F2N3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
PubChem CID79579399
Molecular FormulaC13H15F2N3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1c(CNc2ccc(SC(F)F)cc2)cnn1C
InChIInChI=1S/C13H15F2N3S/c1-9-10(8-17-18(9)2)7-16-11-3-5-12(6-4-11)19-13(14)15/h3-6,8,13,16H,7H2,1-2H3
InChIKeyPIPXWDCWSLLPPU-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79578438
4-(difluoromethylsulfanyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311967
1-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 113259835
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
CID 79568946
2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]ethanol
CID 109482346
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 79570540
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 79569429
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
CID 79570390
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-ethylpyridin-2-one
CID 79579074

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline (CID 79579399) is 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline is Cc1c(CNc2ccc(SC(F)F)cc2)cnn1C.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is PIPXWDCWSLLPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3S/c1-9-10(8-17-18(9)2)7-16-11-3-5-12(6-4-11)19-13(14)15/h3-6,8,13,16H,7H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 283.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 79579399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).