3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid

C23H19ClF3N3O7 — CID 71074043

IUPAC3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H19ClF3N3O7/c24-15-4-2-1-3-13(15)9-16(19(31)22(35)36)28-20(32)17-10-18(21(33)34)30(29-17)11-12-5-7-14(8-6-12)37-23(25,26)27/h1-8,10,16,19,31H,9,11H2,(H,28,32)(H,33,34)(H,35,36)/t16-,19-/m1/s1
InChIKeyLJTFGCVDXFBQMM-VQIMIIECSA-N
MW541.87 g/mol
LogP2.97
Rot. Bonds10

About 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid

3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 71074043) has the molecular formula C23H19ClF3N3O7 and a molecular weight of 541.87 g/mol. Its IUPAC name is 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID71074043
Molecular FormulaC23H19ClF3N3O7
Molecular Weight541.87 g/mol
Exact Mass541.09
IUPAC Name3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C23H19ClF3N3O7/c24-15-4-2-1-3-13(15)9-16(19(31)22(35)36)28-20(32)17-10-18(21(33)34)30(29-17)11-12-5-7-14(8-6-12)37-23(25,26)27/h1-8,10,16,19,31H,9,11H2,(H,28,32)(H,33,34)(H,35,36)/t16-,19-/m1/s1
InChIKeyLJTFGCVDXFBQMM-VQIMIIECSA-N
XLogP2.97
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.87
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-3-(4-((3-(3,5-dichlorophenyl)-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)-2-hydroxypropanoic acid
CID 53325824
US10759813, Example 15-12
CID 67969281
US10759813, Example 15-13
CID 67969435
US10759813, Example 15-14
CID 67969626
US10759813, Example 15-16
CID 67969634
US10759813, Example 15-8
CID 67969890
US10759813, Example 15-10
CID 89961687
US10759813, Example 15-11
CID 89961797
(3S)-3-(2-chlorophenyl)-3-[[5-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)pyridine-2-carbonyl]amino]propanoic acid
CID 92044306
US10759813, Example 15-9
CID 67969507
US10759813, Example 15-7
CID 67969625
US10759813, Example 15-17
CID 67969948

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid (CID 71074043) is 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is LJTFGCVDXFBQMM-VQIMIIECSA-N. The full InChI is InChI=1S/C23H19ClF3N3O7/c24-15-4-2-1-3-13(15)9-16(19(31)22(35)36)28-20(32)17-10-18(21(33)34)30(29-17)11-12-5-7-14(8-6-12)37-23(25,26)27/h1-8,10,16,19,31H,9,11H2,(H,28,32)(H,33,34)(H,35,36)/t16-,19-/m1/s1.
What are the key properties of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid?
3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 541.87 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71074043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).