N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

C29H30FN5O4 — CID 4212551

IUPACN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C29H30FN5O4/c1-38-18-8-17-34(29(37)31-24-11-6-7-12-26(24)39-2)20-28(36)32-27-19-25(21-9-4-3-5-10-21)33-35(27)23-15-13-22(30)14-16-23/h3-7,9-16,19H,8,17-18,20H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyCIQMUWNJBYWPRL-UHFFFAOYSA-N
MW531.59 g/mol
LogP5.20
Rot. Bonds11

About N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 4212551) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
PubChem CID4212551
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C29H30FN5O4/c1-38-18-8-17-34(29(37)31-24-11-6-7-12-26(24)39-2)20-28(36)32-27-19-25(21-9-4-3-5-10-21)33-35(27)23-15-13-22(30)14-16-23/h3-7,9-16,19H,8,17-18,20H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyCIQMUWNJBYWPRL-UHFFFAOYSA-N
XLogP5.20
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 4212551) is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1OC.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is CIQMUWNJBYWPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-38-18-8-17-34(29(37)31-24-11-6-7-12-26(24)39-2)20-28(36)32-27-19-25(21-9-4-3-5-10-21)33-35(27)23-15-13-22(30)14-16-23/h3-7,9-16,19H,8,17-18,20H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 531.59 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 4212551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).