[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

C22H22FN3O4 — CID 51934455

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)c(C)c1
InChIInChI=1S/C22H22FN3O4/c1-12-8-13(2)20(14(3)9-12)19(27)11-30-22(29)17-10-18(21(24)28)26(25-17)16-6-4-15(23)5-7-16/h4-9,18H,10-11H2,1-3H3,(H2,24,28)/t18-/m1/s1
InChIKeyBCJXVIVVDUIIRB-GOSISDBHSA-N
MW411.43 g/mol
LogP2.60
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 51934455) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID51934455
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)c(C)c1
InChIInChI=1S/C22H22FN3O4/c1-12-8-13(2)20(14(3)9-12)19(27)11-30-22(29)17-10-18(21(24)28)26(25-17)16-6-4-15(23)5-7-16/h4-9,18H,10-11H2,1-3H3,(H2,24,28)/t18-/m1/s1
InChIKeyBCJXVIVVDUIIRB-GOSISDBHSA-N
XLogP2.60
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 55571947
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 42945246
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
2-(4-fluorophenyl)-5-N-[2-(4-methylphenoxy)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 42949836
(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51949549
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate
CID 55561444
ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 55572614
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
5-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55750330
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
2-(4-fluorophenyl)-5-N-[6-(4-methylphenoxy)-3-pyridinyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55787539

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (CID 51934455) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is Cc1cc(C)c(C(=O)COC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is BCJXVIVVDUIIRB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-12-8-13(2)20(14(3)9-12)19(27)11-30-22(29)17-10-18(21(24)28)26(25-17)16-6-4-15(23)5-7-16/h4-9,18H,10-11H2,1-3H3,(H2,24,28)/t18-/m1/s1.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3R)-3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 51934455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).