N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide

C13H15N3OS — CID 122174227

IUPACN-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CS
InChIInChI=1S/C13H15N3OS/c1-15(13(17)10-18)8-11-7-14-16(9-11)12-5-3-2-4-6-12/h2-7,9,18H,8,10H2,1H3
InChIKeyYLCSLJIEVJBMKB-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.76
Rot. Bonds4

About N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide

N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide (PubChem CID 122174227) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
PubChem CID122174227
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CS
InChIInChI=1S/C13H15N3OS/c1-15(13(17)10-18)8-11-7-14-16(9-11)12-5-3-2-4-6-12/h2-7,9,18H,8,10H2,1H3
InChIKeyYLCSLJIEVJBMKB-UHFFFAOYSA-N
XLogP1.76
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylamino)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24648715
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166240
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
N-methyl-2-(2-methylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950361
2-(4-acetylpiperazin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166202
2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494555
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
2-(1H-indol-3-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950246
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
N-methyl-2-[methyl(2-phenoxyethyl)amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166222
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961867

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide?
The IUPAC name of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide (CID 122174227) is N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide?
The canonical SMILES for N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)CS.
What is the InChIKey of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide?
The InChIKey is YLCSLJIEVJBMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-15(13(17)10-18)8-11-7-14-16(9-11)12-5-3-2-4-6-12/h2-7,9,18H,8,10H2,1H3.
What are the key properties of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide?
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide has a molecular weight of 261.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide is sourced from PubChem (CID 122174227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).