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

C21H21N3O4 — CID 7568300

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(O)c1
InChIInChI=1S/C21H21N3O4/c1-13-9-10-17(18(25)11-13)21(27)28-12-19(26)22-20-14(2)23-24(15(20)3)16-7-5-4-6-8-16/h4-11,25H,12H2,1-3H3,(H,22,26)
InChIKeySNALEKMMFKWHKJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.30
Rot. Bonds5

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 7568300) 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-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID7568300
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-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(O)c1
InChIInChI=1S/C21H21N3O4/c1-13-9-10-17(18(25)11-13)21(27)28-12-19(26)22-20-14(2)23-24(15(20)3)16-7-5-4-6-8-16/h4-11,25H,12H2,1-3H3,(H,22,26)
InChIKeySNALEKMMFKWHKJ-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-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792771
[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-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8309108
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 8815361
[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] 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] 3-(3-methylphenoxy)propanoate
CID 7840332

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 7568300) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(O)c1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is SNALEKMMFKWHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-9-10-17(18(25)11-13)21(27)28-12-19(26)22-20-14(2)23-24(15(20)3)16-7-5-4-6-8-16/h4-11,25H,12H2,1-3H3,(H,22,26).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-hydroxy-4-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-4-methylbenzoate is sourced from PubChem (CID 7568300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).