N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide

C27H31N3O4 — CID 59832069

IUPACN-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccccc2)c1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H31N3O4/c1-18(2)25-23(14-13-22-15-21(31)16-24(32)34-22)30(20-11-7-4-8-12-20)29-26(25)27(33)28-17-19-9-5-3-6-10-19/h3-12,18,21-22,31H,13-17H2,1-2H3,(H,28,33)/t21-,22-/m1/s1
InChIKeyKZAHLQZQEPLULR-FGZHOGPDSA-N
MW461.56 g/mol
LogP3.92
Rot. Bonds8

About N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide

N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide (PubChem CID 59832069) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide
PubChem CID59832069
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccccc2)c1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H31N3O4/c1-18(2)25-23(14-13-22-15-21(31)16-24(32)34-22)30(20-11-7-4-8-12-20)29-26(25)27(33)28-17-19-9-5-3-6-10-19/h3-12,18,21-22,31H,13-17H2,1-2H3,(H,28,33)/t21-,22-/m1/s1
InChIKeyKZAHLQZQEPLULR-FGZHOGPDSA-N
XLogP3.92
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide (CID 59832069) is N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccccc2)c1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is KZAHLQZQEPLULR-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18(2)25-23(14-13-22-15-21(31)16-24(32)34-22)30(20-11-7-4-8-12-20)29-26(25)27(33)28-17-19-9-5-3-6-10-19/h3-12,18,21-22,31H,13-17H2,1-2H3,(H,28,33)/t21-,22-/m1/s1.
What are the key properties of N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1-phenyl-4-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 59832069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).