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

C22H18Cl2FN3O6 — CID 71073959

IUPAC3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C22H18Cl2FN3O6/c23-13-5-11(6-14(25)8-13)10-28-18(21(31)32)9-17(27-28)20(30)26-16(19(29)22(33)34)7-12-3-1-2-4-15(12)24/h1-6,8-9,16,19,29H,7,10H2,(H,26,30)(H,31,32)(H,33,34)/t16-,19-/m1/s1
InChIKeyRNQAQAJTQKMJBF-VQIMIIECSA-N
MW510.31 g/mol
LogP2.86
Rot. Bonds9

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

3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 71073959) has the molecular formula C22H18Cl2FN3O6 and a molecular weight of 510.31 g/mol. Its IUPAC name is 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID71073959
Molecular FormulaC22H18Cl2FN3O6
Molecular Weight510.31 g/mol
Exact Mass509.06
IUPAC Name3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C22H18Cl2FN3O6/c23-13-5-11(6-14(25)8-13)10-28-18(21(31)32)9-17(27-28)20(30)26-16(19(29)22(33)34)7-12-3-1-2-4-15(12)24/h1-6,8-9,16,19,29H,7,10H2,(H,26,30)(H,31,32)(H,33,34)/t16-,19-/m1/s1
InChIKeyRNQAQAJTQKMJBF-VQIMIIECSA-N
XLogP2.86
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.31
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid (CID 71073959) is 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)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-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2cc(F)cc(Cl)c2)n1.
What is the InChIKey of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is RNQAQAJTQKMJBF-VQIMIIECSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O6/c23-13-5-11(6-14(25)8-13)10-28-18(21(31)32)9-17(27-28)20(30)26-16(19(29)22(33)34)7-12-3-1-2-4-15(12)24/h1-6,8-9,16,19,29H,7,10H2,(H,26,30)(H,31,32)(H,33,34)/t16-,19-/m1/s1.
What are the key properties of 3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 510.31 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(3-chloro-5-fluorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71073959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).