[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

C24H26ClN3O5 — CID 16517131

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C24H26ClN3O5/c1-14(2)33-23-19(25)11-17(12-20(23)31-5)24(30)32-13-21(29)26-22-15(3)27-28(16(22)4)18-9-7-6-8-10-18/h6-12,14H,13H2,1-5H3,(H,26,29)
InChIKeyOXTHEKWOWIPXNY-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.73
Rot. Bonds8

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16517131) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
PubChem CID16517131
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C24H26ClN3O5/c1-14(2)33-23-19(25)11-17(12-20(23)31-5)24(30)32-13-21(29)26-22-15(3)27-28(16(22)4)18-9-7-6-8-10-18/h6-12,14H,13H2,1-5H3,(H,26,29)
InChIKeyOXTHEKWOWIPXNY-UHFFFAOYSA-N
XLogP4.73
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235654
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234311
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711741
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2662471
2-(2,4-dichlorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2469908
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833656
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850398
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 30062265
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517088

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (CID 16517131) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc(Cl)c1OC(C)C.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is OXTHEKWOWIPXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-14(2)33-23-19(25)11-17(12-20(23)31-5)24(30)32-13-21(29)26-22-15(3)27-28(16(22)4)18-9-7-6-8-10-18/h6-12,14H,13H2,1-5H3,(H,26,29).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 471.94 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16517131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).