2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

C31H34FN5O3 — CID 5104257

IUPAC2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1OCC
InChIInChI=1S/C31H34FN5O3/c1-3-5-11-20-36(31(39)33-26-14-9-10-15-28(26)40-4-2)22-30(38)34-29-21-27(23-12-7-6-8-13-23)35-37(29)25-18-16-24(32)17-19-25/h6-10,12-19,21H,3-5,11,20,22H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyQKVHXSXUHUZGEU-UHFFFAOYSA-N
MW543.64 g/mol
LogP6.74
Rot. Bonds12

About 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 5104257) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID5104257
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Name2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1OCC
InChIInChI=1S/C31H34FN5O3/c1-3-5-11-20-36(31(39)33-26-14-9-10-15-28(26)40-4-2)22-30(38)34-29-21-27(23-12-7-6-8-13-23)35-37(29)25-18-16-24(32)17-19-25/h6-10,12-19,21H,3-5,11,20,22H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyQKVHXSXUHUZGEU-UHFFFAOYSA-N
XLogP6.74
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 5104257) is 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1OCC.
What is the InChIKey of 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is QKVHXSXUHUZGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-3-5-11-20-36(31(39)33-26-14-9-10-15-28(26)40-4-2)22-30(38)34-29-21-27(23-12-7-6-8-13-23)35-37(29)25-18-16-24(32)17-19-25/h6-10,12-19,21H,3-5,11,20,22H2,1-2H3,(H,33,39)(H,34,38).
What are the key properties of 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 543.64 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 5104257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).