diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

C16H17FN2O4 — CID 22224496

IUPACdiethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H17FN2O4/c1-3-22-15(20)13-9-14(16(21)23-4-2)19(18-13)10-11-7-5-6-8-12(11)17/h5-9H,3-4,10H2,1-2H3
InChIKeyNNDPNVWFHNWWJD-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.42
Rot. Bonds6

About diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate

diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (PubChem CID 22224496) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
PubChem CID22224496
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Namediethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H17FN2O4/c1-3-22-15(20)13-9-14(16(21)23-4-2)19(18-13)10-11-7-5-6-8-12(11)17/h5-9H,3-4,10H2,1-2H3
InChIKeyNNDPNVWFHNWWJD-UHFFFAOYSA-N
XLogP2.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
ethyl 3-[(2-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843033
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl benzoate
CID 660944
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
Ethyl 1-(4-chlorobenzyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2746532
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl 2-fluorobenzoate
CID 3832966

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate (CID 22224496) is diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(Cc2ccccc2F)n1.
What is the InChIKey of diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
The InChIKey is NNDPNVWFHNWWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-3-22-15(20)13-9-14(16(21)23-4-2)19(18-13)10-11-7-5-6-8-12(11)17/h5-9H,3-4,10H2,1-2H3.
What are the key properties of diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate?
diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate has a molecular weight of 320.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 22224496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).