N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

C21H23N5O4 — CID 52684518

IUPACN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)cc1
InChIInChI=1S/C21H23N5O4/c1-21(2,3)16-6-4-15(5-7-16)12-25-18(10-11-22-25)23-19(27)14-24-13-17(26(29)30)8-9-20(24)28/h4-11,13H,12,14H2,1-3H3,(H,23,27)
InChIKeyIZCJJASSVOEMNY-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.94
Rot. Bonds6

About N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (PubChem CID 52684518) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
PubChem CID52684518
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)cc1
InChIInChI=1S/C21H23N5O4/c1-21(2,3)16-6-4-15(5-7-16)12-25-18(10-11-22-25)23-19(27)14-24-13-17(26(29)30)8-9-20(24)28/h4-11,13H,12,14H2,1-3H3,(H,23,27)
InChIKeyIZCJJASSVOEMNY-UHFFFAOYSA-N
XLogP2.94
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The IUPAC name of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (CID 52684518) is N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The canonical SMILES for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is CC(C)(C)c1ccc(Cn2nccc2NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)cc1.
What is the InChIKey of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The InChIKey is IZCJJASSVOEMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-21(2,3)16-6-4-15(5-7-16)12-25-18(10-11-22-25)23-19(27)14-24-13-17(26(29)30)8-9-20(24)28/h4-11,13H,12,14H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide has a molecular weight of 409.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 52684518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).