2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide

C27H26N4O4 — CID 24552419

IUPAC2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)NCCCCOc1ccccc1
InChIInChI=1S/C27H26N4O4/c32-26(28-17-7-8-18-35-25-11-5-2-6-12-25)19-22-20-30(23-9-3-1-4-10-23)29-27(22)21-13-15-24(16-14-21)31(33)34/h1-6,9-16,20H,7-8,17-19H2,(H,28,32)
InChIKeyVQCOLQMFQVSKQI-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.97
Rot. Bonds11

About 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide

2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide (PubChem CID 24552419) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
PubChem CID24552419
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)NCCCCOc1ccccc1
InChIInChI=1S/C27H26N4O4/c32-26(28-17-7-8-18-35-25-11-5-2-6-12-25)19-22-20-30(23-9-3-1-4-10-23)29-27(22)21-13-15-24(16-14-21)31(33)34/h1-6,9-16,20H,7-8,17-19H2,(H,28,32)
InChIKeyVQCOLQMFQVSKQI-UHFFFAOYSA-N
XLogP4.97
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 32939739
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
CID 119108720
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55982904
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 56544112
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24546593
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668182
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide?
The IUPAC name of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide (CID 24552419) is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide?
The canonical SMILES for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide is O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)NCCCCOc1ccccc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide?
The InChIKey is VQCOLQMFQVSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-26(28-17-7-8-18-35-25-11-5-2-6-12-25)19-22-20-30(23-9-3-1-4-10-23)29-27(22)21-13-15-24(16-14-21)31(33)34/h1-6,9-16,20H,7-8,17-19H2,(H,28,32).
What are the key properties of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide?
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide has a molecular weight of 470.53 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide is sourced from PubChem (CID 24552419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).