N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide

C23H26ClN3O2 — CID 46091814

IUPACN-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide
SMILESCCCCOCCCNC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1
InChIInChI=1S/C23H26ClN3O2/c1-2-3-14-29-15-4-13-25-23(28)19-7-5-17(6-8-19)21-16-22(27-26-21)18-9-11-20(24)12-10-18/h5-12,16H,2-4,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeyKVANPIFIIYXCHZ-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.33
Rot. Bonds10

About N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide

N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide (PubChem CID 46091814) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide
PubChem CID46091814
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide
SMILESCCCCOCCCNC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1
InChIInChI=1S/C23H26ClN3O2/c1-2-3-14-29-15-4-13-25-23(28)19-7-5-17(6-8-19)21-16-22(27-26-21)18-9-11-20(24)12-10-18/h5-12,16H,2-4,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeyKVANPIFIIYXCHZ-UHFFFAOYSA-N
XLogP5.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 46091792
3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19509334
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92767994
N-[3-(2-bromoethoxy)propyl]-4-chlorobenzamide
CID 106307307
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 46091776
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N,N-bis(2-methoxyethyl)benzamide
CID 91633917
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-4-ylmethyl)benzamide
CID 46109252
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-ethyl-N-propylbenzamide
CID 46092116
N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
CID 107035417
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 46109251
N-(3-butoxypropyl)-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786174
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[(2R)-5-(diethylamino)pentan-2-yl]benzamide
CID 92767970

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide?
The IUPAC name of N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide (CID 46091814) is N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide is CCCCOCCCNC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1.
What is the InChIKey of N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide?
The InChIKey is KVANPIFIIYXCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-2-3-14-29-15-4-13-25-23(28)19-7-5-17(6-8-19)21-16-22(27-26-21)18-9-11-20(24)12-10-18/h5-12,16H,2-4,13-15H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide?
N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide has a molecular weight of 411.93 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 46091814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).