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

C22H19Cl2N3O6 — CID 141351373

IUPAC2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(Cl)cc(Cn2nccc2C(=O)O)c1
InChIInChI=1S/C22H19Cl2N3O6/c23-15-8-12(11-27-18(21(30)31)5-6-25-27)7-14(9-15)20(29)26-17(19(28)22(32)33)10-13-3-1-2-4-16(13)24/h1-9,17,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)/t17-,19-/m1/s1
InChIKeyKTCASFJETNIYJK-IEBWSBKVSA-N
MW492.32 g/mol
LogP2.72
Rot. Bonds9

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

2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 141351373) has the molecular formula C22H19Cl2N3O6 and a molecular weight of 492.32 g/mol. Its IUPAC name is 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID141351373
Molecular FormulaC22H19Cl2N3O6
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Name2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(Cl)cc(Cn2nccc2C(=O)O)c1
InChIInChI=1S/C22H19Cl2N3O6/c23-15-8-12(11-27-18(21(30)31)5-6-25-27)7-14(9-15)20(29)26-17(19(28)22(32)33)10-13-3-1-2-4-16(13)24/h1-9,17,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)/t17-,19-/m1/s1
InChIKeyKTCASFJETNIYJK-IEBWSBKVSA-N
XLogP2.72
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid (CID 141351373) is 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid is O=C(N[C@H](Cc1ccccc1Cl)[C@@H](O)C(=O)O)c1cc(Cl)cc(Cn2nccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is KTCASFJETNIYJK-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H19Cl2N3O6/c23-15-8-12(11-27-18(21(30)31)5-6-25-27)7-14(9-15)20(29)26-17(19(28)22(32)33)10-13-3-1-2-4-16(13)24/h1-9,17,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)/t17-,19-/m1/s1.
What are the key properties of 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid?
2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 492.32 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 141351373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).