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

C22H22N4O4 — CID 8821117

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H22N4O4/c1-14-21(15(2)26(25-14)19-10-5-4-6-11-19)24-20(28)13-30-22(29)17-8-7-9-18(12-17)23-16(3)27/h4-12H,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDHYXANKGQZNFQY-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.24
Rot. Bonds6

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 8821117) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID8821117
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H22N4O4/c1-14-21(15(2)26(25-14)19-10-5-4-6-11-19)24-20(28)13-30-22(29)17-8-7-9-18(12-17)23-16(3)27/h4-12H,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDHYXANKGQZNFQY-UHFFFAOYSA-N
XLogP3.24
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate (CID 8821117) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is DHYXANKGQZNFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-21(15(2)26(25-14)19-10-5-4-6-11-19)24-20(28)13-30-22(29)17-8-7-9-18(12-17)23-16(3)27/h4-12H,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 406.44 g/mol, XLogP of 3.24, 6 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] 3-acetamidobenzoate is sourced from PubChem (CID 8821117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).