[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C21H21N3O4 — CID 8815361

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1O
InChIInChI=1S/C21H21N3O4/c1-13-8-7-11-17(20(13)26)21(27)28-12-18(25)22-19-14(2)23-24(15(19)3)16-9-5-4-6-10-16/h4-11,26H,12H2,1-3H3,(H,22,25)
InChIKeyJMNRGYCOUDWUPJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.30
Rot. Bonds5

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 8815361) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID8815361
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1O
InChIInChI=1S/C21H21N3O4/c1-13-8-7-11-17(20(13)26)21(27)28-12-18(25)22-19-14(2)23-24(15(19)3)16-9-5-4-6-10-16/h4-11,26H,12H2,1-3H3,(H,22,25)
InChIKeyJMNRGYCOUDWUPJ-UHFFFAOYSA-N
XLogP3.30
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609729
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 4802738
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6213468
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 24981893
2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)amino]-2-oxoethyl 4-(4-acetylphenoxy)butanoate
CID 4855698
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8309108
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 24686288
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568300
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7701397
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787613
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870784

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 8815361) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1O.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is JMNRGYCOUDWUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-8-7-11-17(20(13)26)21(27)28-12-18(25)22-19-14(2)23-24(15(19)3)16-9-5-4-6-10-16/h4-11,26H,12H2,1-3H3,(H,22,25).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 379.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 8815361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).