1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole

C9H16N2OS — CID 99715821

IUPAC1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole
SMILESCCn1cc(OCCCSC)cn1
InChIInChI=1S/C9H16N2OS/c1-3-11-8-9(7-10-11)12-5-4-6-13-2/h7-8H,3-6H2,1-2H3
InChIKeyPCVHLYXGCUOREI-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.03
Rot. Bonds6

About 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole

1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole (PubChem CID 99715821) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole
PubChem CID99715821
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole
SMILESCCn1cc(OCCCSC)cn1
InChIInChI=1S/C9H16N2OS/c1-3-11-8-9(7-10-11)12-5-4-6-13-2/h7-8H,3-6H2,1-2H3
InChIKeyPCVHLYXGCUOREI-UHFFFAOYSA-N
XLogP2.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
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 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole?
The IUPAC name of 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole (CID 99715821) is 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole.
What is the SMILES notation for 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole?
The canonical SMILES for 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole is CCn1cc(OCCCSC)cn1.
What is the InChIKey of 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole?
The InChIKey is PCVHLYXGCUOREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-11-8-9(7-10-11)12-5-4-6-13-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole?
1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole has a molecular weight of 200.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-methylsulfanylpropoxy)pyrazole is sourced from PubChem (CID 99715821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).