1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole

C10H15F3N2O — CID 116804846

IUPAC1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole
SMILESCCCn1cc(OCCCC(F)(F)F)cn1
InChIInChI=1S/C10H15F3N2O/c1-2-5-15-8-9(7-14-15)16-6-3-4-10(11,12)13/h7-8H,2-6H2,1H3
InChIKeyBBLQKQVFBHURFA-UHFFFAOYSA-N
MW236.24 g/mol
LogP3.01
Rot. Bonds6

About 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole

1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole (PubChem CID 116804846) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole.

Molecular Properties

Compound Name1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole
PubChem CID116804846
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole
SMILESCCCn1cc(OCCCC(F)(F)F)cn1
InChIInChI=1S/C10H15F3N2O/c1-2-5-15-8-9(7-14-15)16-6-3-4-10(11,12)13/h7-8H,2-6H2,1H3
InChIKeyBBLQKQVFBHURFA-UHFFFAOYSA-N
XLogP3.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 53.01
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-propyl-4-(4,4,4-trifluorobutoxy)pyrazole?
The IUPAC name of 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole (CID 116804846) is 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole.
What is the SMILES notation for 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole?
The canonical SMILES for 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole is CCCn1cc(OCCCC(F)(F)F)cn1.
What is the InChIKey of 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole?
The InChIKey is BBLQKQVFBHURFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-2-5-15-8-9(7-14-15)16-6-3-4-10(11,12)13/h7-8H,2-6H2,1H3.
What are the key properties of 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole?
1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole has a molecular weight of 236.24 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(4,4,4-trifluorobutoxy)pyrazole is sourced from PubChem (CID 116804846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).