N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide

C14H15F2N3OS — CID 49225172

IUPACN-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide
SMILESCN(Cc1ccc(SC(F)F)cc1)C(=O)c1cnn(C)c1
InChIInChI=1S/C14H15F2N3OS/c1-18(13(20)11-7-17-19(2)9-11)8-10-3-5-12(6-4-10)21-14(15)16/h3-7,9,14H,8H2,1-2H3
InChIKeyYBHQXCMATKBUIB-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.01
Rot. Bonds5

About N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide

N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 49225172) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide
PubChem CID49225172
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide
SMILESCN(Cc1ccc(SC(F)F)cc1)C(=O)c1cnn(C)c1
InChIInChI=1S/C14H15F2N3OS/c1-18(13(20)11-7-17-19(2)9-11)8-10-3-5-12(6-4-10)21-14(15)16/h3-7,9,14H,8H2,1-2H3
InChIKeyYBHQXCMATKBUIB-UHFFFAOYSA-N
XLogP3.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-4-carboxamide
CID 39969648
N-[(4-chlorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 86908026
N,1-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 86924886
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfanyl)-N-methylbenzamide
CID 55518274
3,5-diamino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61139345
N-ethyl-N,1-dimethylpyrazole-4-carboxamide;hydrochloride
CID 130678775
N-(2-bromopropyl)-N,1-dimethylpyrazole-4-carboxamide
CID 80664990
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005
N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxopyridine-3-carboxamide
CID 146086977
3-[methyl-(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 60989525
2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 60715430
4-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905633

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide (CID 49225172) is N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide is CN(Cc1ccc(SC(F)F)cc1)C(=O)c1cnn(C)c1.
What is the InChIKey of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is YBHQXCMATKBUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-18(13(20)11-7-17-19(2)9-11)8-10-3-5-12(6-4-10)21-14(15)16/h3-7,9,14H,8H2,1-2H3.
What are the key properties of N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide?
N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 49225172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).