N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide

C16H20FN3O2S — CID 154750113

IUPACN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(F)cc2CSC)c(C)nn1C
InChIInChI=1S/C16H20FN3O2S/c1-10-14(16(22-3)20(2)19-10)15(21)18-8-11-5-6-13(17)7-12(11)9-23-4/h5-7H,8-9H2,1-4H3,(H,18,21)
InChIKeyJZYVAAHHNUWKQF-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.67
Rot. Bonds6

About N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide

N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 154750113) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
PubChem CID154750113
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(F)cc2CSC)c(C)nn1C
InChIInChI=1S/C16H20FN3O2S/c1-10-14(16(22-3)20(2)19-10)15(21)18-8-11-5-6-13(17)7-12(11)9-23-4/h5-7H,8-9H2,1-4H3,(H,18,21)
InChIKeyJZYVAAHHNUWKQF-UHFFFAOYSA-N
XLogP2.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 110472944
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
5-chloro-1,3-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 24610858
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 167876967
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 97055340
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 71998489
N-[(3R)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 129447704
1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 51105241
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 71856849
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915535
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethoxybenzamide
CID 19571806
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide (CID 154750113) is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide is COc1c(C(=O)NCc2ccc(F)cc2CSC)c(C)nn1C.
What is the InChIKey of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is JZYVAAHHNUWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-10-14(16(22-3)20(2)19-10)15(21)18-8-11-5-6-13(17)7-12(11)9-23-4/h5-7H,8-9H2,1-4H3,(H,18,21).
What are the key properties of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide?
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 154750113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).