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

C8H13FN2O — CID 116804740

IUPAC1-ethyl-4-(3-fluoropropoxy)pyrazole
SMILESCCn1cc(OCCCF)cn1
InChIInChI=1S/C8H13FN2O/c1-2-11-7-8(6-10-11)12-5-3-4-9/h6-7H,2-5H2,1H3
InChIKeyOUAKRPIELLQPDB-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.64
Rot. Bonds5

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

1-ethyl-4-(3-fluoropropoxy)pyrazole (PubChem CID 116804740) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-ethyl-4-(3-fluoropropoxy)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-(3-fluoropropoxy)pyrazole
PubChem CID116804740
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name1-ethyl-4-(3-fluoropropoxy)pyrazole
SMILESCCn1cc(OCCCF)cn1
InChIInChI=1S/C8H13FN2O/c1-2-11-7-8(6-10-11)12-5-3-4-9/h6-7H,2-5H2,1H3
InChIKeyOUAKRPIELLQPDB-UHFFFAOYSA-N
XLogP1.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoropropoxy)pyrazole?
The IUPAC name of 1-ethyl-4-(3-fluoropropoxy)pyrazole (CID 116804740) is 1-ethyl-4-(3-fluoropropoxy)pyrazole.
What is the SMILES notation for 1-ethyl-4-(3-fluoropropoxy)pyrazole?
The canonical SMILES for 1-ethyl-4-(3-fluoropropoxy)pyrazole is CCn1cc(OCCCF)cn1.
What is the InChIKey of 1-ethyl-4-(3-fluoropropoxy)pyrazole?
The InChIKey is OUAKRPIELLQPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-2-11-7-8(6-10-11)12-5-3-4-9/h6-7H,2-5H2,1H3.
What are the key properties of 1-ethyl-4-(3-fluoropropoxy)pyrazole?
1-ethyl-4-(3-fluoropropoxy)pyrazole has a molecular weight of 172.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-fluoropropoxy)pyrazole is sourced from PubChem (CID 116804740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).