[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C22H23N3O4 — CID 7853842

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)c1
InChIInChI=1S/C22H23N3O4/c1-15-9-16(2)11-19(10-15)28-14-22(27)29-13-21(26)23-20-12-17(3)24-25(20)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,23,26)
InChIKeyMRDHRIOUAPSEPW-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.36
Rot. Bonds7

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7853842) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID7853842
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)c1
InChIInChI=1S/C22H23N3O4/c1-15-9-16(2)11-19(10-15)28-14-22(27)29-13-21(26)23-20-12-17(3)24-25(20)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,23,26)
InChIKeyMRDHRIOUAPSEPW-UHFFFAOYSA-N
XLogP3.36
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 7853842) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(C)nn2-c2ccccc2)c1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is MRDHRIOUAPSEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-9-16(2)11-19(10-15)28-14-22(27)29-13-21(26)23-20-12-17(3)24-25(20)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,23,26).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 393.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7853842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).