ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate

C21H17N5O7 — CID 55688425

IUPACethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)c2)n1
InChIInChI=1S/C21H17N5O7/c1-2-32-20(28)16-8-9-25(23-16)14-5-3-4-13(10-14)22-19(27)12-24-17-7-6-15(26(30)31)11-18(17)33-21(24)29/h3-11H,2,12H2,1H3,(H,22,27)
InChIKeyFWULKVRYBUVYDQ-UHFFFAOYSA-N
MW451.40 g/mol
LogP2.50
Rot. Bonds7

About ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55688425) has the molecular formula C21H17N5O7 and a molecular weight of 451.40 g/mol. Its IUPAC name is ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID55688425
Molecular FormulaC21H17N5O7
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Nameethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)c2)n1
InChIInChI=1S/C21H17N5O7/c1-2-32-20(28)16-8-9-25(23-16)14-5-3-4-13(10-14)22-19(27)12-24-17-7-6-15(26(30)31)11-18(17)33-21(24)29/h3-11H,2,12H2,1H3,(H,22,27)
InChIKeyFWULKVRYBUVYDQ-UHFFFAOYSA-N
XLogP2.50
TPSA151.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate (CID 55688425) is ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)c2)n1.
What is the InChIKey of ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is FWULKVRYBUVYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O7/c1-2-32-20(28)16-8-9-25(23-16)14-5-3-4-13(10-14)22-19(27)12-24-17-7-6-15(26(30)31)11-18(17)33-21(24)29/h3-11H,2,12H2,1H3,(H,22,27).
What are the key properties of ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 451.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55688425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).