[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate

C22H22FN3O3 — CID 8603128

IUPAC[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)O[C@@H](C)C(=O)N(C)C)cc1
InChIInChI=1S/C22H22FN3O3/c1-14-5-7-16(8-6-14)20-19(22(28)29-15(2)21(27)25(3)4)13-26(24-20)18-11-9-17(23)10-12-18/h5-13,15H,1-4H3/t15-/m0/s1
InChIKeyJIAVEGNAAAQYPW-HNNXBMFYSA-N
MW395.43 g/mol
LogP3.62
Rot. Bonds5

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (PubChem CID 8603128) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
PubChem CID8603128
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)O[C@@H](C)C(=O)N(C)C)cc1
InChIInChI=1S/C22H22FN3O3/c1-14-5-7-16(8-6-14)20-19(22(28)29-15(2)21(27)25(3)4)13-26(24-20)18-11-9-17(23)10-12-18/h5-13,15H,1-4H3/t15-/m0/s1
InChIKeyJIAVEGNAAAQYPW-HNNXBMFYSA-N
XLogP3.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726915
(2-amino-2-oxoethyl) 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726954
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820503
[2-(methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726927
[(1S)-1-(4-fluorophenyl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842037
methyl 2-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 27682175
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726962
[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726961
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-ol
CID 99938045
N'-(2,5-dimethylfuran-3-carbonyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 26247367
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18226016
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate (CID 8603128) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)O[C@@H](C)C(=O)N(C)C)cc1.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is JIAVEGNAAAQYPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-5-7-16(8-6-14)20-19(22(28)29-15(2)21(27)25(3)4)13-26(24-20)18-11-9-17(23)10-12-18/h5-13,15H,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate?
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 8603128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).