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

C27H26N4O4 — CID 24546593

IUPACN-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCCOc1ccc(CN(C)C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H26N4O4/c1-3-35-25-15-9-20(10-16-25)18-29(2)26(32)17-22-19-30(23-7-5-4-6-8-23)28-27(22)21-11-13-24(14-12-21)31(33)34/h4-16,19H,3,17-18H2,1-2H3
InChIKeyJCGROPUGIXBCFP-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.05
Rot. Bonds9

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

N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (PubChem CID 24546593) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
PubChem CID24546593
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESCCOc1ccc(CN(C)C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H26N4O4/c1-3-35-25-15-9-20(10-16-25)18-29(2)26(32)17-22-19-30(23-7-5-4-6-8-23)28-27(22)21-11-13-24(14-12-21)31(33)34/h4-16,19H,3,17-18H2,1-2H3
InChIKeyJCGROPUGIXBCFP-UHFFFAOYSA-N
XLogP5.05
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (CID 24546593) is N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is CCOc1ccc(CN(C)C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
The InChIKey is JCGROPUGIXBCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-35-25-15-9-20(10-16-25)18-29(2)26(32)17-22-19-30(23-7-5-4-6-8-23)28-27(22)21-11-13-24(14-12-21)31(33)34/h4-16,19H,3,17-18H2,1-2H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide has a molecular weight of 470.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is sourced from PubChem (CID 24546593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).