N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine

C16H23N3O3S — CID 51105163

IUPACN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
SMILESCOc1c(CNCc2ccc(CS(C)(=O)=O)cc2)c(C)nn1C
InChIInChI=1S/C16H23N3O3S/c1-12-15(16(22-3)19(2)18-12)10-17-9-13-5-7-14(8-6-13)11-23(4,20)21/h5-8,17H,9-11H2,1-4H3
InChIKeyWIMRSVXYRZKSHR-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.57
Rot. Bonds7

About N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine (PubChem CID 51105163) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
PubChem CID51105163
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
SMILESCOc1c(CNCc2ccc(CS(C)(=O)=O)cc2)c(C)nn1C
InChIInChI=1S/C16H23N3O3S/c1-12-15(16(22-3)19(2)18-12)10-17-9-13-5-7-14(8-6-13)11-23(4,20)21/h5-8,17H,9-11H2,1-4H3
InChIKeyWIMRSVXYRZKSHR-UHFFFAOYSA-N
XLogP1.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 115600780
N-[(2S)-butan-2-yl]-4-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzamide
CID 52537950
2-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 115603366
(2,6-dimethylmorpholin-4-yl)-[4-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]methanone
CID 119111636
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methylthiophen-2-yl)methanamine
CID 113229317
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(6-piperidin-1-yl-3-pyridinyl)methanamine
CID 51105107
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702817
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(2-piperidin-1-ylsulfonylphenyl)methanamine
CID 119110991
N-ethyl-3-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzamide
CID 51131337
2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methanamine
CID 51105113
[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]methanol
CID 115777892

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine (CID 51105163) is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine is COc1c(CNCc2ccc(CS(C)(=O)=O)cc2)c(C)nn1C.
What is the InChIKey of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
The InChIKey is WIMRSVXYRZKSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12-15(16(22-3)19(2)18-12)10-17-9-13-5-7-14(8-6-13)11-23(4,20)21/h5-8,17H,9-11H2,1-4H3.
What are the key properties of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine?
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine has a molecular weight of 337.45 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 51105163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).