ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate

C11H13F5N2O3 — CID 116629808

IUPACethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5N2O3/c1-3-21-9(19)7-4-17-18(2)8(7)5-20-6-10(12,13)11(14,15)16/h4H,3,5-6H2,1-2H3
InChIKeyKYBQVHFEBHLOFU-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.31
Rot. Bonds6

About ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate

ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate (PubChem CID 116629808) has the molecular formula C11H13F5N2O3 and a molecular weight of 316.23 g/mol. Its IUPAC name is ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
PubChem CID116629808
Molecular FormulaC11H13F5N2O3
Molecular Weight316.23 g/mol
Exact Mass316.08
IUPAC Nameethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1COCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5N2O3/c1-3-21-9(19)7-4-17-18(2)8(7)5-20-6-10(12,13)11(14,15)16/h4H,3,5-6H2,1-2H3
InChIKeyKYBQVHFEBHLOFU-UHFFFAOYSA-N
XLogP2.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629640
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631192
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629715
ethyl 1-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116629798
ethyl 5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 107655048
ethyl 1-methyl-5-[[(2S)-oxolan-2-yl]methoxymethyl]pyrazole-4-carboxylate
CID 124573694
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 1-methyl-5-[(1-propylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116800021

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate (CID 116629808) is ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1COCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate?
The InChIKey is KYBQVHFEBHLOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5N2O3/c1-3-21-9(19)7-4-17-18(2)8(7)5-20-6-10(12,13)11(14,15)16/h4H,3,5-6H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate?
ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate has a molecular weight of 316.23 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 116629808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).