N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide

C14H22F3N3O — CID 87087462

IUPACN-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-5-6-7-8-20-11(18-12(21)14(15,16)17)9-10(19-20)13(2,3)4/h9H,5-8H2,1-4H3,(H,18,21)
InChIKeyTWQVZRDCXHUUDK-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.87
Rot. Bonds5

About N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide

N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 87087462) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide
PubChem CID87087462
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC NameN-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-5-6-7-8-20-11(18-12(21)14(15,16)17)9-10(19-20)13(2,3)4/h9H,5-8H2,1-4H3,(H,18,21)
InChIKeyTWQVZRDCXHUUDK-UHFFFAOYSA-N
XLogP3.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide (CID 87087462) is N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide is CCCCCn1nc(C(C)(C)C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is TWQVZRDCXHUUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-5-6-7-8-20-11(18-12(21)14(15,16)17)9-10(19-20)13(2,3)4/h9H,5-8H2,1-4H3,(H,18,21).
What are the key properties of N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide?
N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 305.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pentylpyrazol-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87087462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).