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

C19H14Cl2N4O2 — CID 62707150

IUPACN-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H14Cl2N4O2/c20-13-8-6-11(7-9-13)14-10-15(23-22-14)18(26)24-25-17(16(21)19(25)27)12-4-2-1-3-5-12/h1-10,16-17H,(H,22,23)(H,24,26)/t16-,17-/m1/s1
InChIKeyQXRSAFGUGKYGRR-IAGOWNOFSA-N
MW401.25 g/mol
LogP3.57
Rot. Bonds4

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

N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 62707150) has the molecular formula C19H14Cl2N4O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID62707150
Molecular FormulaC19H14Cl2N4O2
Molecular Weight401.25 g/mol
Exact Mass400.05
IUPAC NameN-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C19H14Cl2N4O2/c20-13-8-6-11(7-9-13)14-10-15(23-22-14)18(26)24-25-17(16(21)19(25)27)12-4-2-1-3-5-12/h1-10,16-17H,(H,22,23)(H,24,26)/t16-,17-/m1/s1
InChIKeyQXRSAFGUGKYGRR-IAGOWNOFSA-N
XLogP3.57
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (CID 62707150) is N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QXRSAFGUGKYGRR-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2/c20-13-8-6-11(7-9-13)14-10-15(23-22-14)18(26)24-25-17(16(21)19(25)27)12-4-2-1-3-5-12/h1-10,16-17H,(H,22,23)(H,24,26)/t16-,17-/m1/s1.
What are the key properties of N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 401.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-chloro-2-oxo-4-phenylazetidin-1-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 62707150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).