N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline

C17H15F2N3OS — CID 97236658

IUPACN-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline
SMILESC[S@@](=O)c1cccc(NCc2cn[nH]c2-c2c(F)cccc2F)c1
InChIInChI=1S/C17H15F2N3OS/c1-24(23)13-5-2-4-12(8-13)20-9-11-10-21-22-17(11)16-14(18)6-3-7-15(16)19/h2-8,10,20H,9H2,1H3,(H,21,22)/t24-/m1/s1
InChIKeyWXCWGWRCXHDXGR-XMMPIXPASA-N
MW347.39 g/mol
LogP3.70
Rot. Bonds5

About N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline

N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline (PubChem CID 97236658) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline.

Molecular Properties

Compound NameN-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline
PubChem CID97236658
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC NameN-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline
SMILESC[S@@](=O)c1cccc(NCc2cn[nH]c2-c2c(F)cccc2F)c1
InChIInChI=1S/C17H15F2N3OS/c1-24(23)13-5-2-4-12(8-13)20-9-11-10-21-22-17(11)16-14(18)6-3-7-15(16)19/h2-8,10,20H,9H2,1H3,(H,21,22)/t24-/m1/s1
InChIKeyWXCWGWRCXHDXGR-XMMPIXPASA-N
XLogP3.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]-5-methyl-1H-imidazol-2-one
CID 167929633
1-[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
CID 79485630
N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 75496081
2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128831
3,4,5-trifluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 62809140
N-(furan-3-ylmethyl)-3-methylsulfinylaniline
CID 115744099
3,4-difluoro-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43761640
5-methyl-4-[[3-(sulfamoylamino)anilino]methyl]-1H-pyrazole
CID 43742059
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2,5-dimethylpyrazol-3-amine
CID 75382057
5-(2,6-difluorophenyl)-1H-pyrazole-4-sulfonamide
CID 61395273

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline?
The IUPAC name of N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline (CID 97236658) is N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline.
What is the SMILES notation for N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline?
The canonical SMILES for N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline is C[S@@](=O)c1cccc(NCc2cn[nH]c2-c2c(F)cccc2F)c1.
What is the InChIKey of N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline?
The InChIKey is WXCWGWRCXHDXGR-XMMPIXPASA-N. The full InChI is InChI=1S/C17H15F2N3OS/c1-24(23)13-5-2-4-12(8-13)20-9-11-10-21-22-17(11)16-14(18)6-3-7-15(16)19/h2-8,10,20H,9H2,1H3,(H,21,22)/t24-/m1/s1.
What are the key properties of N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline?
N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline has a molecular weight of 347.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(R)-methylsulfinyl]aniline is sourced from PubChem (CID 97236658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).