3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

C23H20ClF2N3O7 — CID 71074010

IUPAC3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1cc(F)c(Cn2nc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)O)cc2C(=O)O)c(F)c1
InChIInChI=1S/C23H20ClF2N3O7/c1-36-12-7-15(25)13(16(26)8-12)10-29-19(22(32)33)9-18(28-29)21(31)27-17(20(30)23(34)35)6-11-4-2-3-5-14(11)24/h2-5,7-9,17,20,30H,6,10H2,1H3,(H,27,31)(H,32,33)(H,34,35)/t17-,20-/m1/s1
InChIKeyBVIROJXOCMLROV-YLJYHZDGSA-N
MW523.88 g/mol
LogP2.36
Rot. Bonds10

About 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 71074010) has the molecular formula C23H20ClF2N3O7 and a molecular weight of 523.88 g/mol. Its IUPAC name is 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID71074010
Molecular FormulaC23H20ClF2N3O7
Molecular Weight523.88 g/mol
Exact Mass523.10
IUPAC Name3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1cc(F)c(Cn2nc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)O)cc2C(=O)O)c(F)c1
InChIInChI=1S/C23H20ClF2N3O7/c1-36-12-7-15(25)13(16(26)8-12)10-29-19(22(32)33)9-18(28-29)21(31)27-17(20(30)23(34)35)6-11-4-2-3-5-14(11)24/h2-5,7-9,17,20,30H,6,10H2,1H3,(H,27,31)(H,32,33)(H,34,35)/t17-,20-/m1/s1
InChIKeyBVIROJXOCMLROV-YLJYHZDGSA-N
XLogP2.36
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.88
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid with MolForge

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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-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (CID 71074010) is 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)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-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is COc1cc(F)c(Cn2nc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)O)cc2C(=O)O)c(F)c1.
What is the InChIKey of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is BVIROJXOCMLROV-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H20ClF2N3O7/c1-36-12-7-15(25)13(16(26)8-12)10-29-19(22(32)33)9-18(28-29)21(31)27-17(20(30)23(34)35)6-11-4-2-3-5-14(11)24/h2-5,7-9,17,20,30H,6,10H2,1H3,(H,27,31)(H,32,33)(H,34,35)/t17-,20-/m1/s1.
What are the key properties of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 523.88 g/mol, XLogP of 2.36, 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-[(2,6-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71074010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).