3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide

C13H15N3OS — CID 75369774

IUPAC3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C13H15N3OS/c14-13(17)7-9-18-10-11-6-8-16(15-11)12-4-2-1-3-5-12/h1-6,8H,7,9-10H2,(H2,14,17)
InChIKeyWKTWFGMBQDGHKM-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.98
Rot. Bonds6

About 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide

3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide (PubChem CID 75369774) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide
PubChem CID75369774
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C13H15N3OS/c14-13(17)7-9-18-10-11-6-8-16(15-11)12-4-2-1-3-5-12/h1-6,8H,7,9-10H2,(H2,14,17)
InChIKeyWKTWFGMBQDGHKM-UHFFFAOYSA-N
XLogP1.98
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide?
The IUPAC name of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide (CID 75369774) is 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide.
What is the SMILES notation for 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide?
The canonical SMILES for 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide is NC(=O)CCSCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide?
The InChIKey is WKTWFGMBQDGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c14-13(17)7-9-18-10-11-6-8-16(15-11)12-4-2-1-3-5-12/h1-6,8H,7,9-10H2,(H2,14,17).
What are the key properties of 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide?
3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide has a molecular weight of 261.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazol-3-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 75369774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).