4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide

C22H23ClN4O2 — CID 26081615

IUPAC4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H23ClN4O2/c23-19-8-6-18(7-9-19)22(29)25-13-1-3-21(28)24-15-12-17-4-10-20(11-5-17)27-16-2-14-26-27/h2,4-11,14,16H,1,3,12-13,15H2,(H,24,28)(H,25,29)
InChIKeyZFJHXBIOGVQTRP-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.39
Rot. Bonds9

About 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide

4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide (PubChem CID 26081615) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide
PubChem CID26081615
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H23ClN4O2/c23-19-8-6-18(7-9-19)22(29)25-13-1-3-21(28)24-15-12-17-4-10-20(11-5-17)27-16-2-14-26-27/h2,4-11,14,16H,1,3,12-13,15H2,(H,24,28)(H,25,29)
InChIKeyZFJHXBIOGVQTRP-UHFFFAOYSA-N
XLogP3.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.39
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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Related Compounds

4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
4-(methoxymethyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 26081638
4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 17432466
2-(2-chlorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30525810
N-[2-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108542293
4-chloro-N-[4-[2-(3-chlorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27838626
N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
CID 9259084
4-(difluoromethoxy)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412873
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412823
4-ethoxy-N-[2-oxo-2-[2-(4-pyrazol-1-ylphenyl)ethylamino]ethyl]benzamide
CID 41412796
3,6-dichloro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyridine-2-carboxamide
CID 41413238

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide (CID 26081615) is 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide?
The InChIKey is ZFJHXBIOGVQTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-19-8-6-18(7-9-19)22(29)25-13-1-3-21(28)24-15-12-17-4-10-20(11-5-17)27-16-2-14-26-27/h2,4-11,14,16H,1,3,12-13,15H2,(H,24,28)(H,25,29).
What are the key properties of 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide?
4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide is sourced from PubChem (CID 26081615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).