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

C22H23N5O6 — CID 24819816

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C22H23N5O6/c1-14-21(15(2)26(25-14)16-6-4-3-5-7-16)24-20(29)13-33-22(30)18-12-17(27(31)32)8-9-19(18)23-10-11-28/h3-9,12,23,28H,10-11,13H2,1-2H3,(H,24,29)
InChIKeyAWBOXXMREWGVIF-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.60
Rot. Bonds9

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 24819816) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID24819816
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C22H23N5O6/c1-14-21(15(2)26(25-14)16-6-4-3-5-7-16)24-20(29)13-33-22(30)18-12-17(27(31)32)8-9-19(18)23-10-11-28/h3-9,12,23,28H,10-11,13H2,1-2H3,(H,24,29)
InChIKeyAWBOXXMREWGVIF-UHFFFAOYSA-N
XLogP2.60
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 24819816) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is AWBOXXMREWGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-14-21(15(2)26(25-14)16-6-4-3-5-7-16)24-20(29)13-33-22(30)18-12-17(27(31)32)8-9-19(18)23-10-11-28/h3-9,12,23,28H,10-11,13H2,1-2H3,(H,24,29).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 453.46 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 24819816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).