N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide

C14H17N3OS — CID 71994101

IUPACN-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide
SMILESCC(CNC(=O)Cn1cccn1)Sc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-12(19-13-6-3-2-4-7-13)10-15-14(18)11-17-9-5-8-16-17/h2-9,12H,10-11H2,1H3,(H,15,18)
InChIKeyKLXHCAADIFDXLC-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.18
Rot. Bonds6

About N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide

N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide (PubChem CID 71994101) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide
PubChem CID71994101
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide
SMILESCC(CNC(=O)Cn1cccn1)Sc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-12(19-13-6-3-2-4-7-13)10-15-14(18)11-17-9-5-8-16-17/h2-9,12H,10-11H2,1H3,(H,15,18)
InChIKeyKLXHCAADIFDXLC-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide?
The IUPAC name of N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide (CID 71994101) is N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide is CC(CNC(=O)Cn1cccn1)Sc1ccccc1.
What is the InChIKey of N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide?
The InChIKey is KLXHCAADIFDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-12(19-13-6-3-2-4-7-13)10-15-14(18)11-17-9-5-8-16-17/h2-9,12H,10-11H2,1H3,(H,15,18).
What are the key properties of N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide?
N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide has a molecular weight of 275.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 71994101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).