2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide

C14H17N3OS — CID 47125027

IUPAC2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESCSCC(=O)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C14H17N3OS/c1-19-11-14(18)15-9-12-3-5-13(6-4-12)10-17-8-2-7-16-17/h2-8H,9-11H2,1H3,(H,15,18)
InChIKeyWMDQFAULSZCXLW-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.91
Rot. Bonds6

About 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide

2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 47125027) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID47125027
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESCSCC(=O)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C14H17N3OS/c1-19-11-14(18)15-9-12-3-5-13(6-4-12)10-17-8-2-7-16-17/h2-8H,9-11H2,1H3,(H,15,18)
InChIKeyWMDQFAULSZCXLW-UHFFFAOYSA-N
XLogP1.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 25404296
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122099583
1-(4-propylphenyl)-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 112824919
3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55595653
3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 56515868
4-ethoxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 25403941
N-[[4-(aminomethyl)phenyl]methyl]-2-pyrazol-1-ylacetamide
CID 81090478
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 41484268
4-(2-bromophenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 47040146
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 25403784
3-chloro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55909509

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide (CID 47125027) is 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide is CSCC(=O)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is WMDQFAULSZCXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-19-11-14(18)15-9-12-3-5-13(6-4-12)10-17-8-2-7-16-17/h2-8H,9-11H2,1H3,(H,15,18).
What are the key properties of 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide?
2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 275.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 47125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).