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

C29H29ClFN5O2 — CID 3316870

IUPAC2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClFN5O2/c1-2-3-7-18-35(29(38)32-24-14-10-22(30)11-15-24)20-28(37)33-27-19-26(21-8-5-4-6-9-21)34-36(27)25-16-12-23(31)13-17-25/h4-6,8-17,19H,2-3,7,18,20H2,1H3,(H,32,38)(H,33,37)
InChIKeyWWCRPXGZJNDUJL-UHFFFAOYSA-N
MW534.04 g/mol
LogP6.99
Rot. Bonds10

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

2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 3316870) has the molecular formula C29H29ClFN5O2 and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID3316870
Molecular FormulaC29H29ClFN5O2
Molecular Weight534.04 g/mol
Exact Mass533.20
IUPAC Name2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClFN5O2/c1-2-3-7-18-35(29(38)32-24-14-10-22(30)11-15-24)20-28(37)33-27-19-26(21-8-5-4-6-9-21)34-36(27)25-16-12-23(31)13-17-25/h4-6,8-17,19H,2-3,7,18,20H2,1H3,(H,32,38)(H,33,37)
InChIKeyWWCRPXGZJNDUJL-UHFFFAOYSA-N
XLogP6.99
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 3316870) is 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is WWCRPXGZJNDUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c1-2-3-7-18-35(29(38)32-24-14-10-22(30)11-15-24)20-28(37)33-27-19-26(21-8-5-4-6-9-21)34-36(27)25-16-12-23(31)13-17-25/h4-6,8-17,19H,2-3,7,18,20H2,1H3,(H,32,38)(H,33,37).
What are the key properties of 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 534.04 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3316870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).