N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide

C17H22N4O2 — CID 30183656

IUPACN-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide
SMILESCC(C)n1nccc1NC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-13(2)21-15(10-12-19-21)20-16(22)9-6-11-18-17(23)14-7-4-3-5-8-14/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,18,23)(H,20,22)
InChIKeyIUANXFPPWLQKHM-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.61
Rot. Bonds7

About N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide

N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide (PubChem CID 30183656) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide
PubChem CID30183656
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide
SMILESCC(C)n1nccc1NC(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-13(2)21-15(10-12-19-21)20-16(22)9-6-11-18-17(23)14-7-4-3-5-8-14/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,18,23)(H,20,22)
InChIKeyIUANXFPPWLQKHM-UHFFFAOYSA-N
XLogP2.61
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.61
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 N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide?
The IUPAC name of N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide (CID 30183656) is N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide.
What is the SMILES notation for N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide?
The canonical SMILES for N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide is CC(C)n1nccc1NC(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide?
The InChIKey is IUANXFPPWLQKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13(2)21-15(10-12-19-21)20-16(22)9-6-11-18-17(23)14-7-4-3-5-8-14/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3,(H,18,23)(H,20,22).
What are the key properties of N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide?
N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide has a molecular weight of 314.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide is sourced from PubChem (CID 30183656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).