[(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate

C21H16Cl2N4O4 — CID 139070108

IUPAC[(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate
SMILESO.O=C(O[C@@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIInChI=1S/C21H14Cl2N4O3.H2O/c22-14-7-8-15(16(23)10-14)20(28)19(30-21(29)13-4-3-9-24-11-13)12-27-18-6-2-1-5-17(18)25-26-27;/h1-11,19H,12H2;1H2/t19-;/m0./s1
InChIKeyDKCAUXOSJISYLX-FYZYNONXSA-N
MW459.29 g/mol
LogP3.42
Rot. Bonds6

About [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate

[(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate (PubChem CID 139070108) has the molecular formula C21H16Cl2N4O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate.

Molecular Properties

Compound Name[(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate
PubChem CID139070108
Molecular FormulaC21H16Cl2N4O4
Molecular Weight459.29 g/mol
Exact Mass458.05
IUPAC Name[(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate
SMILESO.O=C(O[C@@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIInChI=1S/C21H14Cl2N4O3.H2O/c22-14-7-8-15(16(23)10-14)20(28)19(30-21(29)13-4-3-9-24-11-13)12-27-18-6-2-1-5-17(18)25-26-27;/h1-11,19H,12H2;1H2/t19-;/m0./s1
InChIKeyDKCAUXOSJISYLX-FYZYNONXSA-N
XLogP3.42
TPSA118.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate?
The IUPAC name of [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate (CID 139070108) is [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate.
What is the SMILES notation for [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate?
The canonical SMILES for [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate is O.O=C(O[C@@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1Cl)c1cccnc1.
What is the InChIKey of [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate?
The InChIKey is DKCAUXOSJISYLX-FYZYNONXSA-N. The full InChI is InChI=1S/C21H14Cl2N4O3.H2O/c22-14-7-8-15(16(23)10-14)20(28)19(30-21(29)13-4-3-9-24-11-13)12-27-18-6-2-1-5-17(18)25-26-27;/h1-11,19H,12H2;1H2/t19-;/m0./s1.
What are the key properties of [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate?
[(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate has a molecular weight of 459.29 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate;hydrate is sourced from PubChem (CID 139070108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).