N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C11H17F3N4O — CID 162583049

IUPACN-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(C(F)(F)F)nn(CC(=O)NCCCN)c1C
InChIInChI=1S/C11H17F3N4O/c1-7-8(2)18(17-10(7)11(12,13)14)6-9(19)16-5-3-4-15/h3-6,15H2,1-2H3,(H,16,19)
InChIKeyYADUKHGTTCVSIU-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.98
Rot. Bonds5

About N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 162583049) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID162583049
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC NameN-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(C(F)(F)F)nn(CC(=O)NCCCN)c1C
InChIInChI=1S/C11H17F3N4O/c1-7-8(2)18(17-10(7)11(12,13)14)6-9(19)16-5-3-4-15/h3-6,15H2,1-2H3,(H,16,19)
InChIKeyYADUKHGTTCVSIU-UHFFFAOYSA-N
XLogP0.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 162583049) is N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c(C(F)(F)F)nn(CC(=O)NCCCN)c1C.
What is the InChIKey of N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is YADUKHGTTCVSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-7-8(2)18(17-10(7)11(12,13)14)6-9(19)16-5-3-4-15/h3-6,15H2,1-2H3,(H,16,19).
What are the key properties of N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 278.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 162583049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).