(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid

C20H20N2O5 — CID 95657641

IUPAC(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc(Oc3ccccc3)cc2)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C20H20N2O5/c1-3-26-18(23)17-13-20(2,19(24)25)22(21-17)14-9-11-16(12-10-14)27-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyXEKZGRNUWOMIPI-HXUWFJFHSA-N
MW368.39 g/mol
LogP3.45
Rot. Bonds6

About (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid

(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 95657641) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID95657641
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc(Oc3ccccc3)cc2)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C20H20N2O5/c1-3-26-18(23)17-13-20(2,19(24)25)22(21-17)14-9-11-16(12-10-14)27-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyXEKZGRNUWOMIPI-HXUWFJFHSA-N
XLogP3.45
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657657
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657463
(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657464
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657465
2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 75358067
(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657682
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-5-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657575
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
CID 131845862
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
CID 2884571

Frequently Asked Questions

What is the IUPAC name of (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid (CID 95657641) is (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2ccc(Oc3ccccc3)cc2)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is XEKZGRNUWOMIPI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-26-18(23)17-13-20(2,19(24)25)22(21-17)14-9-11-16(12-10-14)27-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,24,25)/t20-/m1/s1.
What are the key properties of (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid?
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 95657641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).