ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate

C19H17FN2O2 — CID 69209130

IUPACethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2/c1-2-24-19(23)17-13-22(12-14-6-4-3-5-7-14)21-18(17)15-8-10-16(20)11-9-15/h3-11,13H,2,12H2,1H3
InChIKeyRKTOFNMMKFKKSR-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.91
Rot. Bonds5

About ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate

ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 69209130) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
PubChem CID69209130
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Nameethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2/c1-2-24-19(23)17-13-22(12-14-6-4-3-5-7-14)21-18(17)15-8-10-16(20)11-9-15/h3-11,13H,2,12H2,1H3
InChIKeyRKTOFNMMKFKKSR-UHFFFAOYSA-N
XLogP3.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl N-[2-[[1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 56557916
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536906
1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
CID 56827699
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
1-benzyl-N,N-dimethyl-3-phenylpyrazole-4-carboxamide
CID 17423011
cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 8980258

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate (CID 69209130) is ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is RKTOFNMMKFKKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-2-24-19(23)17-13-22(12-14-6-4-3-5-7-14)21-18(17)15-8-10-16(20)11-9-15/h3-11,13H,2,12H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate?
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 69209130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).