3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide

C16H29N3O3S — CID 60550127

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C16H29N3O3S/c1-12(2)11-19-14(4)15(13(3)18-19)7-8-16(20)17-9-6-10-23(5,21)22/h12H,6-11H2,1-5H3,(H,17,20)
InChIKeyNFWVSNHJFOZSTN-UHFFFAOYSA-N
MW343.49 g/mol
LogP1.64
Rot. Bonds9

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide (PubChem CID 60550127) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide
PubChem CID60550127
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C16H29N3O3S/c1-12(2)11-19-14(4)15(13(3)18-19)7-8-16(20)17-9-6-10-23(5,21)22/h12H,6-11H2,1-5H3,(H,17,20)
InChIKeyNFWVSNHJFOZSTN-UHFFFAOYSA-N
XLogP1.64
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 35161652
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]propanamide
CID 55620817
2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
CID 39112466
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(N-methylanilino)ethyl]propanamide
CID 31688293
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
CID 55716936
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043515
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119526626
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513068
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 111486135
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 43044850
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444
N-(5-amino-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide;hydrochloride
CID 120568461

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide (CID 60550127) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide?
The InChIKey is NFWVSNHJFOZSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-12(2)11-19-14(4)15(13(3)18-19)7-8-16(20)17-9-6-10-23(5,21)22/h12H,6-11H2,1-5H3,(H,17,20).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide has a molecular weight of 343.49 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide is sourced from PubChem (CID 60550127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).