N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

C19H14Cl2N4O3 — CID 62707296

IUPACN-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H14Cl2N4O3/c20-11-7-5-10(6-8-11)13-9-14(23-22-13)18(27)24-25-17(16(21)19(25)28)12-3-1-2-4-15(12)26/h1-9,16-17,26H,(H,22,23)(H,24,27)/t16-,17-/m1/s1
InChIKeySKHOKHRJXNPFEA-IAGOWNOFSA-N
MW417.25 g/mol
LogP3.27
Rot. Bonds4

About N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 62707296) has the molecular formula C19H14Cl2N4O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID62707296
Molecular FormulaC19H14Cl2N4O3
Molecular Weight417.25 g/mol
Exact Mass416.04
IUPAC NameN-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H14Cl2N4O3/c20-11-7-5-10(6-8-11)13-9-14(23-22-13)18(27)24-25-17(16(21)19(25)28)12-3-1-2-4-15(12)26/h1-9,16-17,26H,(H,22,23)(H,24,27)/t16-,17-/m1/s1
InChIKeySKHOKHRJXNPFEA-IAGOWNOFSA-N
XLogP3.27
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (CID 62707296) is N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SKHOKHRJXNPFEA-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3/c20-11-7-5-10(6-8-11)13-9-14(23-22-13)18(27)24-25-17(16(21)19(25)28)12-3-1-2-4-15(12)26/h1-9,16-17,26H,(H,22,23)(H,24,27)/t16-,17-/m1/s1.
What are the key properties of N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 417.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-chloro-2-(2-hydroxyphenyl)-4-oxoazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 62707296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).