4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide

C20H17N5O5 — CID 55537149

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H17N5O5/c26-19(21-18-10-12-24(22-18)14-5-2-1-3-6-14)7-4-11-23-16-9-8-15(25(28)29)13-17(16)30-20(23)27/h1-3,5-6,8-10,12-13H,4,7,11H2,(H,21,22,26)
InChIKeyUFUVYKOMYXGSBS-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.11
Rot. Bonds7

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide (PubChem CID 55537149) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
PubChem CID55537149
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H17N5O5/c26-19(21-18-10-12-24(22-18)14-5-2-1-3-6-14)7-4-11-23-16-9-8-15(25(28)29)13-17(16)30-20(23)27/h1-3,5-6,8-10,12-13H,4,7,11H2,(H,21,22,26)
InChIKeyUFUVYKOMYXGSBS-UHFFFAOYSA-N
XLogP3.11
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 37193877
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 9043748
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide (CID 55537149) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide?
The InChIKey is UFUVYKOMYXGSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c26-19(21-18-10-12-24(22-18)14-5-2-1-3-6-14)7-4-11-23-16-9-8-15(25(28)29)13-17(16)30-20(23)27/h1-3,5-6,8-10,12-13H,4,7,11H2,(H,21,22,26).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide has a molecular weight of 407.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide is sourced from PubChem (CID 55537149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).