N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide

C14H18N4OS — CID 63310941

IUPACN-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCn2ccc(N)n2)cc1
InChIInChI=1S/C14H18N4OS/c1-11(19)16-12-3-5-13(6-4-12)20-10-2-8-18-9-7-14(15)17-18/h3-7,9H,2,8,10H2,1H3,(H2,15,17)(H,16,19)
InChIKeyANEREDPTALPMMJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.61
Rot. Bonds6

About N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide

N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide (PubChem CID 63310941) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide
PubChem CID63310941
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCn2ccc(N)n2)cc1
InChIInChI=1S/C14H18N4OS/c1-11(19)16-12-3-5-13(6-4-12)20-10-2-8-18-9-7-14(15)17-18/h3-7,9H,2,8,10H2,1H3,(H2,15,17)(H,16,19)
InChIKeyANEREDPTALPMMJ-UHFFFAOYSA-N
XLogP2.61
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide (CID 63310941) is N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCCCn2ccc(N)n2)cc1.
What is the InChIKey of N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide?
The InChIKey is ANEREDPTALPMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-11(19)16-12-3-5-13(6-4-12)20-10-2-8-18-9-7-14(15)17-18/h3-7,9H,2,8,10H2,1H3,(H2,15,17)(H,16,19).
What are the key properties of N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide?
N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 63310941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).