(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide

C29H30N4O2 — CID 25470117

IUPAC(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
SMILESCC(=O)N[C@H](CC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C29H30N4O2/c1-21-13-15-24(16-14-21)27(31-22(2)34)17-28(35)30-18-26-20-33(19-23-9-5-3-6-10-23)32-29(26)25-11-7-4-8-12-25/h3-16,20,27H,17-19H2,1-2H3,(H,30,35)(H,31,34)/t27-/m1/s1
InChIKeyIWTRUTKKGGHCEE-HHHXNRCGSA-N
MW466.59 g/mol
LogP4.79
Rot. Bonds9

About (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide

(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide (PubChem CID 25470117) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
PubChem CID25470117
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
SMILESCC(=O)N[C@H](CC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C29H30N4O2/c1-21-13-15-24(16-14-21)27(31-22(2)34)17-28(35)30-18-26-20-33(19-23-9-5-3-6-10-23)32-29(26)25-11-7-4-8-12-25/h3-16,20,27H,17-19H2,1-2H3,(H,30,35)(H,31,34)/t27-/m1/s1
InChIKeyIWTRUTKKGGHCEE-HHHXNRCGSA-N
XLogP4.79
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 24610653
2-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 24610533
(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415
(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 24617685
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 26117322
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 24617701
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515589
3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide
CID 55428569
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 78862908
2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698475
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide (CID 25470117) is (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide is CC(=O)N[C@H](CC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide?
The InChIKey is IWTRUTKKGGHCEE-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-21-13-15-24(16-14-21)27(31-22(2)34)17-28(35)30-18-26-20-33(19-23-9-5-3-6-10-23)32-29(26)25-11-7-4-8-12-25/h3-16,20,27H,17-19H2,1-2H3,(H,30,35)(H,31,34)/t27-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide?
(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide has a molecular weight of 466.59 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 25470117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).