N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide

C13H20F3N3O2 — CID 87087492

IUPACN-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCOCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)9-8-10(17-11(20)13(14,15)16)19(18-9)6-5-7-21-4/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeySMFKRVLCYAYMIU-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.72
Rot. Bonds5

About N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide

N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 87087492) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID87087492
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC NameN-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCOCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)9-8-10(17-11(20)13(14,15)16)19(18-9)6-5-7-21-4/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeySMFKRVLCYAYMIU-UHFFFAOYSA-N
XLogP2.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide (CID 87087492) is N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide is COCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SMFKRVLCYAYMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-12(2,3)9-8-10(17-11(20)13(14,15)16)19(18-9)6-5-7-21-4/h8H,5-7H2,1-4H3,(H,17,20).
What are the key properties of N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 307.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methoxypropyl)pyrazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87087492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).