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

C16H20N2O5 — CID 95657657

IUPAC(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc(OCC)cc2)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C16H20N2O5/c1-4-22-12-8-6-11(7-9-12)18-16(3,15(20)21)10-13(17-18)14(19)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyISKJZXMOYMOPHX-MRXNPFEDSA-N
MW320.35 g/mol
LogP2.06
Rot. Bonds6

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

(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid (PubChem CID 95657657) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid
PubChem CID95657657
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc(OCC)cc2)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C16H20N2O5/c1-4-22-12-8-6-11(7-9-12)18-16(3,15(20)21)10-13(17-18)14(19)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyISKJZXMOYMOPHX-MRXNPFEDSA-N
XLogP2.06
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657641
(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)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-5-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657575
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
ethyl 4-acetyl-1-(4-ethoxyphenyl)-5-methylpyrazole-3-carboxylate
CID 1234267
ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 11871594
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572

Frequently Asked Questions

What is the IUPAC name of (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid (CID 95657657) is (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2ccc(OCC)cc2)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid?
The InChIKey is ISKJZXMOYMOPHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-22-12-8-6-11(7-9-12)18-16(3,15(20)21)10-13(17-18)14(19)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid?
(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 95657657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).