ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate

C16H15F3N2O3 — CID 58907027

IUPACethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESC=CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)OCC
InChIInChI=1S/C16H15F3N2O3/c1-3-9-21-14(15(22)23-4-2)10-13(20-21)11-5-7-12(8-6-11)24-16(17,18)19/h3,5-8,10H,1,4,9H2,2H3
InChIKeyBQCNHTRWVCFXBB-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.81
Rot. Bonds6

About ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate

ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (PubChem CID 58907027) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
PubChem CID58907027
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Nameethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESC=CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)OCC
InChIInChI=1S/C16H15F3N2O3/c1-3-9-21-14(15(22)23-4-2)10-13(20-21)11-5-7-12(8-6-11)24-16(17,18)19/h3,5-8,10H,1,4,9H2,2H3
InChIKeyBQCNHTRWVCFXBB-UHFFFAOYSA-N
XLogP3.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (CID 58907027) is ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is C=CCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The InChIKey is BQCNHTRWVCFXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-3-9-21-14(15(22)23-4-2)10-13(20-21)11-5-7-12(8-6-11)24-16(17,18)19/h3,5-8,10H,1,4,9H2,2H3.
What are the key properties of ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-prop-2-enyl-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58907027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).