4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline

C14H17F2N3OS — CID 115743316

IUPAC4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1c(CNc2ccc(SC(F)F)cc2)c(C)nn1C
InChIInChI=1S/C14H17F2N3OS/c1-9-12(13(20-3)19(2)18-9)8-17-10-4-6-11(7-5-10)21-14(15)16/h4-7,14,17H,8H2,1-3H3
InChIKeyISOPXAPKTOVYEG-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.66
Rot. Bonds6

About 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline

4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline (PubChem CID 115743316) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
PubChem CID115743316
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1c(CNc2ccc(SC(F)F)cc2)c(C)nn1C
InChIInChI=1S/C14H17F2N3OS/c1-9-12(13(20-3)19(2)18-9)8-17-10-4-6-11(7-5-10)21-14(15)16/h4-7,14,17H,8H2,1-3H3
InChIKeyISOPXAPKTOVYEG-UHFFFAOYSA-N
XLogP3.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline (CID 115743316) is 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline is COc1c(CNc2ccc(SC(F)F)cc2)c(C)nn1C.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is ISOPXAPKTOVYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-9-12(13(20-3)19(2)18-9)8-17-10-4-6-11(7-5-10)21-14(15)16/h4-7,14,17H,8H2,1-3H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 313.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 115743316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).