4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide

C25H31N3O2 — CID 100586083

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide
SMILESCCCOc1ccccc1CCCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C25H31N3O2/c1-4-16-30-24-10-6-5-8-22(24)9-7-15-26-25(29)23-13-11-21(12-14-23)18-28-20(3)17-19(2)27-28/h5-6,8,10-14,17H,4,7,9,15-16,18H2,1-3H3,(H,26,29)
InChIKeyQIFAFIPWBBTJSH-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.70
Rot. Bonds10

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide (PubChem CID 100586083) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide
PubChem CID100586083
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide
SMILESCCCOc1ccccc1CCCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C25H31N3O2/c1-4-16-30-24-10-6-5-8-22(24)9-7-15-26-25(29)23-13-11-21(12-14-23)18-28-20(3)17-19(2)27-28/h5-6,8,10-14,17H,4,7,9,15-16,18H2,1-3H3,(H,26,29)
InChIKeyQIFAFIPWBBTJSH-UHFFFAOYSA-N
XLogP4.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-ethoxyphenyl)propyl]benzamide
CID 100585299
3,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100532843
4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 99994651
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylphenyl)propyl]benzamide
CID 100585287
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 49014961
2,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100688787
3-(3,4-dichlorophenyl)-N-[3-(2-propoxyphenyl)propyl]propanamide
CID 100596903
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 91776324
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 56882872
N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-3-phenylbutyl]benzamide
CID 95869297

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide (CID 100586083) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide is CCCOc1ccccc1CCCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide?
The InChIKey is QIFAFIPWBBTJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-16-30-24-10-6-5-8-22(24)9-7-15-26-25(29)23-13-11-21(12-14-23)18-28-20(3)17-19(2)27-28/h5-6,8,10-14,17H,4,7,9,15-16,18H2,1-3H3,(H,26,29).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide has a molecular weight of 405.54 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-propoxyphenyl)propyl]benzamide is sourced from PubChem (CID 100586083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).