ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate

C9H12F2N2O3 — CID 63235025

IUPACethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCO)c1C(F)F
InChIInChI=1S/C9H12F2N2O3/c1-2-16-9(15)6-5-12-13(3-4-14)7(6)8(10)11/h5,8,14H,2-4H2,1H3
InChIKeyYAVCTBQFIKWEDL-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.99
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate (PubChem CID 63235025) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
PubChem CID63235025
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Nameethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCO)c1C(F)F
InChIInChI=1S/C9H12F2N2O3/c1-2-16-9(15)6-5-12-13(3-4-14)7(6)8(10)11/h5,8,14H,2-4H2,1H3
InChIKeyYAVCTBQFIKWEDL-UHFFFAOYSA-N
XLogP0.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazole-4-carboxylate
CID 55173850
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate
CID 96525670
ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate
CID 56575906
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
CID 63235032
ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
CID 119054970
ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 56575570
ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate
CID 75533432
ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
CID 56538923

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate (CID 63235025) is ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCO)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate?
The InChIKey is YAVCTBQFIKWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-2-16-9(15)6-5-12-13(3-4-14)7(6)8(10)11/h5,8,14H,2-4H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate has a molecular weight of 234.20 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 63235025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).