benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate

C21H23FN2O2 — CID 148673010

IUPACbenzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate
SMILESCCC1=NN(c2ccc(F)cc2)C(C)(C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23FN2O2/c1-4-18-19(20(25)26-14-15-8-6-5-7-9-15)21(2,3)24(23-18)17-12-10-16(22)11-13-17/h5-13,19H,4,14H2,1-3H3
InChIKeyNQBYXMYLVHMYMC-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.55
Rot. Bonds5

About benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate

benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate (PubChem CID 148673010) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate
PubChem CID148673010
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Namebenzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate
SMILESCCC1=NN(c2ccc(F)cc2)C(C)(C)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23FN2O2/c1-4-18-19(20(25)26-14-15-8-6-5-7-9-15)21(2,3)24(23-18)17-12-10-16(22)11-13-17/h5-13,19H,4,14H2,1-3H3
InChIKeyNQBYXMYLVHMYMC-UHFFFAOYSA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[3-(phenylmethoxymethyl)phenyl]-4H-pyrazol-3-one
CID 127037767
(4-Fluorophenyl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 4005861
1-(4-fluoro-phenyl)-4-isopropyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid 5-benzyl ester 3-methyl ester
CID 59831997
Ethyl 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
CID 71233423
(4-fluorophenyl)methyl 3-amino-1-phenyl-4H-pyridazine-4-carboxylate
CID 145775652
(4-fluorophenyl)methyl 3-amino-1-phenyl-6-propoxy-4H-pyridazine-4-carboxylate
CID 153734523
Ethyl 2-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-4-carboxylate
CID 154028023
(2-Fluorophenyl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7284110
(2,3,4,5,6-Pentafluorophenyl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 24331694
3-O-benzyl 5-O-methyl (3S,4R)-2-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydropyrazole-3,5-dicarboxylate
CID 24754523
(2-Fluorophenyl)methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124736
(3-Fluorophenyl)methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125854

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate?
The IUPAC name of benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate (CID 148673010) is benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate?
The canonical SMILES for benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate is CCC1=NN(c2ccc(F)cc2)C(C)(C)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate?
The InChIKey is NQBYXMYLVHMYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-4-18-19(20(25)26-14-15-8-6-5-7-9-15)21(2,3)24(23-18)17-12-10-16(22)11-13-17/h5-13,19H,4,14H2,1-3H3.
What are the key properties of benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate?
benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-1-(4-fluorophenyl)-5,5-dimethyl-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 148673010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).