ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C13H21F3N2O3 — CID 598275

IUPACethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCCCCCC1=NN(C(=O)OCC)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-3-5-6-7-8-10-9-12(20,13(14,15)16)18(17-10)11(19)21-4-2/h20H,3-9H2,1-2H3
InChIKeyYNNYCZXAXMRRPR-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.43
Rot. Bonds6

About ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 598275) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID598275
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nameethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCCCCCC1=NN(C(=O)OCC)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-3-5-6-7-8-10-9-12(20,13(14,15)16)18(17-10)11(19)21-4-2/h20H,3-9H2,1-2H3
InChIKeyYNNYCZXAXMRRPR-UHFFFAOYSA-N
XLogP3.43
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.43
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 ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 598275) is ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCCCCCC1=NN(C(=O)OCC)C(O)(C(F)(F)F)C1.
What is the InChIKey of ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is YNNYCZXAXMRRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-5-6-7-8-10-9-12(20,13(14,15)16)18(17-10)11(19)21-4-2/h20H,3-9H2,1-2H3.
What are the key properties of ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 598275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).