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

C22H23N3O5 — CID 16578756

IUPAC[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C22H23N3O5/c1-14-19(15(2)25(24-14)12-16-6-4-3-5-7-16)11-23-21(28)13-30-22(29)18-9-8-17(26)10-20(18)27/h3-10,26-27H,11-13H2,1-2H3,(H,23,28)
InChIKeyFZWIHHAXVGGAEG-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.43
Rot. Bonds7

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

[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 16578756) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID16578756
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C22H23N3O5/c1-14-19(15(2)25(24-14)12-16-6-4-3-5-7-16)11-23-21(28)13-30-22(29)18-9-8-17(26)10-20(18)27/h3-10,26-27H,11-13H2,1-2H3,(H,23,28)
InChIKeyFZWIHHAXVGGAEG-UHFFFAOYSA-N
XLogP2.43
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate
CID 55467846
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17499817
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 30388687
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 55481561
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 36734127
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 8944534
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]acetamide
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Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 16578756) is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)c1ccc(O)cc1O.
What is the InChIKey of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is FZWIHHAXVGGAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-19(15(2)25(24-14)12-16-6-4-3-5-7-16)11-23-21(28)13-30-22(29)18-9-8-17(26)10-20(18)27/h3-10,26-27H,11-13H2,1-2H3,(H,23,28).
What are the key properties of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 409.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 16578756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).