(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid

C14H13F3N2O4 — CID 95657292

IUPAC(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H13F3N2O4/c1-2-23-13(22)10-7-11(12(20)21)19(18-10)9-5-3-4-8(6-9)14(15,16)17/h3-6,11H,2,7H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyCDDDZOHIFVWTMS-LLVKDONJSA-N
MW330.26 g/mol
LogP2.29
Rot. Bonds4

About (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid

(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 95657292) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID95657292
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H13F3N2O4/c1-2-23-13(22)10-7-11(12(20)21)19(18-10)9-5-3-4-8(6-9)14(15,16)17/h3-6,11H,2,7H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyCDDDZOHIFVWTMS-LLVKDONJSA-N
XLogP2.29
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 95782447
ethyl 3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521876
ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508277
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
5-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55572298

Frequently Asked Questions

What is the IUPAC name of (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid (CID 95657292) is (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is CDDDZOHIFVWTMS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-2-23-13(22)10-7-11(12(20)21)19(18-10)9-5-3-4-8(6-9)14(15,16)17/h3-6,11H,2,7H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 330.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 95657292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).