3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide

C23H35N4O2+ — CID 9293252

IUPAC3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide
SMILESCCC[NH+]1CCC(NC(=O)CCc2c(C)nn(-c3cccc(OC)c3)c2C)CC1
InChIInChI=1S/C23H34N4O2/c1-5-13-26-14-11-19(12-15-26)24-23(28)10-9-22-17(2)25-27(18(22)3)20-7-6-8-21(16-20)29-4/h6-8,16,19H,5,9-15H2,1-4H3,(H,24,28)/p+1
InChIKeyROGKVSFTDOUBSK-UHFFFAOYSA-O
MW399.56 g/mol
LogP2.00
Rot. Bonds8

About 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide

3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide (PubChem CID 9293252) has the molecular formula C23H35N4O2+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide
PubChem CID9293252
Molecular FormulaC23H35N4O2+
Molecular Weight399.56 g/mol
Exact Mass399.28
IUPAC Name3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide
SMILESCCC[NH+]1CCC(NC(=O)CCc2c(C)nn(-c3cccc(OC)c3)c2C)CC1
InChIInChI=1S/C23H34N4O2/c1-5-13-26-14-11-19(12-15-26)24-23(28)10-9-22-17(2)25-27(18(22)3)20-7-6-8-21(16-20)29-4/h6-8,16,19H,5,9-15H2,1-4H3,(H,24,28)/p+1
InChIKeyROGKVSFTDOUBSK-UHFFFAOYSA-O
XLogP2.00
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9042472
N-(3,4-dimethylphenyl)-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9039927
methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
CID 9068843
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 9033059
N'-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoyl]furan-2-carbohydrazide
CID 9367140
1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea
CID 9426041
[(2R)-1-amino-1-oxopropan-2-yl] 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 8732968
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 9225743
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 17471893
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 35331106
2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 114799021
2-(3-bromophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9264469

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide?
The IUPAC name of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide (CID 9293252) is 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide is CCC[NH+]1CCC(NC(=O)CCc2c(C)nn(-c3cccc(OC)c3)c2C)CC1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide?
The InChIKey is ROGKVSFTDOUBSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N4O2/c1-5-13-26-14-11-19(12-15-26)24-23(28)10-9-22-17(2)25-27(18(22)3)20-7-6-8-21(16-20)29-4/h6-8,16,19H,5,9-15H2,1-4H3,(H,24,28)/p+1.
What are the key properties of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide?
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide has a molecular weight of 399.56 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide is sourced from PubChem (CID 9293252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).