3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate

C19H26N2O4 — CID 101346321

IUPAC3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(C(=O)OC[C@@H](C)CC)=NN1c1ccc(C)cc1
InChIInChI=1S/C19H26N2O4/c1-5-13(3)12-25-18(22)16-11-17(19(23)24-6-2)21(20-16)15-9-7-14(4)8-10-15/h7-10,13,17H,5-6,11-12H2,1-4H3/t13-,17-/m0/s1
InChIKeyFUSZBAPGFLMWME-GUYCJALGSA-N
MW346.43 g/mol
LogP3.08
Rot. Bonds7

About 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate

3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 101346321) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID101346321
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(C(=O)OC[C@@H](C)CC)=NN1c1ccc(C)cc1
InChIInChI=1S/C19H26N2O4/c1-5-13(3)12-25-18(22)16-11-17(19(23)24-6-2)21(20-16)15-9-7-14(4)8-10-15/h7-10,13,17H,5-6,11-12H2,1-4H3/t13-,17-/m0/s1
InChIKeyFUSZBAPGFLMWME-GUYCJALGSA-N
XLogP3.08
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 11176331
3-O-[4-(1,3-dithiolan-2-yl)phenyl] 5-O-ethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
CID 56507361
ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508277
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
CID 56507158
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
CID 102462053
ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
CID 124709359
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 42945246

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate (CID 101346321) is 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate is CCOC(=O)[C@@H]1CC(C(=O)OC[C@@H](C)CC)=NN1c1ccc(C)cc1.
What is the InChIKey of 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is FUSZBAPGFLMWME-GUYCJALGSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-13(3)12-25-18(22)16-11-17(19(23)24-6-2)21(20-16)15-9-7-14(4)8-10-15/h7-10,13,17H,5-6,11-12H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate?
3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 101346321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).