[(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate

C21H15ClN4O3 — CID 139071599

IUPAC[(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C21H15ClN4O3/c22-16-7-5-14(6-8-16)20(27)19(29-21(28)15-9-11-23-12-10-15)13-26-18-4-2-1-3-17(18)24-25-26/h1-12,19H,13H2/t19-/m1/s1
InChIKeyPBTXVPURTPJAJA-LJQANCHMSA-N
MW406.83 g/mol
LogP3.59
Rot. Bonds6

About [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate

[(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 139071599) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID139071599
Molecular FormulaC21H15ClN4O3
Molecular Weight406.83 g/mol
Exact Mass406.08
IUPAC Name[(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C21H15ClN4O3/c22-16-7-5-14(6-8-16)20(27)19(29-21(28)15-9-11-23-12-10-15)13-26-18-4-2-1-3-17(18)24-25-26/h1-12,19H,13H2/t19-/m1/s1
InChIKeyPBTXVPURTPJAJA-LJQANCHMSA-N
XLogP3.59
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 139071599) is [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate is O=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is PBTXVPURTPJAJA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c22-16-7-5-14(6-8-16)20(27)19(29-21(28)15-9-11-23-12-10-15)13-26-18-4-2-1-3-17(18)24-25-26/h1-12,19H,13H2/t19-/m1/s1.
What are the key properties of [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate?
[(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 406.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(benzotriazol-1-yl)-1-(4-chlorophenyl)-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 139071599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).