ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate

C14H12F4N2O3 — CID 163934460

IUPACethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1C(O)(F)C(F)(F)F
InChIInChI=1S/C14H12F4N2O3/c1-2-23-12(21)10-8-20(9-6-4-3-5-7-9)19-11(10)13(15,22)14(16,17)18/h3-8,22H,2H2,1H3
InChIKeyRLNAZFUZFOKLTQ-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.73
Rot. Bonds4

About ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate

ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate (PubChem CID 163934460) has the molecular formula C14H12F4N2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
PubChem CID163934460
Molecular FormulaC14H12F4N2O3
Molecular Weight332.25 g/mol
Exact Mass332.08
IUPAC Nameethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1C(O)(F)C(F)(F)F
InChIInChI=1S/C14H12F4N2O3/c1-2-23-12(21)10-8-20(9-6-4-3-5-7-9)19-11(10)13(15,22)14(16,17)18/h3-8,22H,2H2,1H3
InChIKeyRLNAZFUZFOKLTQ-UHFFFAOYSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid
CID 122691854
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 66678093
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
ethyl 3-tert-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 141218117
ethyl 4-(5-methyl-1-phenylpyrazole-4-carbonyl)-1-phenylpyrazole-3-carboxylate
CID 25148399
methyl 5-(4-ethoxycarbonyl-1-phenylpyrazol-3-yl)pyrazine-2-carboxylate
CID 173238614
ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
CID 170628931
ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate
CID 155311255

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate (CID 163934460) is ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2)nc1C(O)(F)C(F)(F)F.
What is the InChIKey of ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
The InChIKey is RLNAZFUZFOKLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O3/c1-2-23-12(21)10-8-20(9-6-4-3-5-7-9)19-11(10)13(15,22)14(16,17)18/h3-8,22H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate has a molecular weight of 332.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163934460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).