[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate

C25H29N3O3 — CID 55467846

IUPAC[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-4-22(21-13-9-6-10-14-21)25(30)31-17-24(29)26-15-23-18(2)27-28(19(23)3)16-20-11-7-5-8-12-20/h5-14,22H,4,15-17H2,1-3H3,(H,26,29)
InChIKeyBOTDQPVEDCIOSO-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.90
Rot. Bonds9

About [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate

[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 55467846) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate
PubChem CID55467846
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-4-22(21-13-9-6-10-14-21)25(30)31-17-24(29)26-15-23-18(2)27-28(19(23)3)16-20-11-7-5-8-12-20/h5-14,22H,4,15-17H2,1-3H3,(H,26,29)
InChIKeyBOTDQPVEDCIOSO-UHFFFAOYSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate with MolForge

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Related Compounds

2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 16578756
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
3-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-phenylpropanamide
CID 119694415
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 36734127
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 2566739
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17499817
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[benzyl(ethyl)amino]acetamide
CID 18129608
2-[[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]-butylamino]acetamide
CID 55741405

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate (CID 55467846) is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C)c1ccccc1.
What is the InChIKey of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is BOTDQPVEDCIOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-22(21-13-9-6-10-14-21)25(30)31-17-24(29)26-15-23-18(2)27-28(19(23)3)16-20-11-7-5-8-12-20/h5-14,22H,4,15-17H2,1-3H3,(H,26,29).
What are the key properties of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate?
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 419.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 55467846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).