1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide

C13H21F3N4O — CID 115514942

IUPAC1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCC(F)(F)F)cnn1CCCN
InChIInChI=1S/C13H21F3N4O/c1-10-11(9-19-20(10)8-4-6-17)12(21)18-7-3-2-5-13(14,15)16/h9H,2-8,17H2,1H3,(H,18,21)
InChIKeyQFSQPQNNUIFPAW-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.00
Rot. Bonds8

About 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide

1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide (PubChem CID 115514942) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide
PubChem CID115514942
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCCC(F)(F)F)cnn1CCCN
InChIInChI=1S/C13H21F3N4O/c1-10-11(9-19-20(10)8-4-6-17)12(21)18-7-3-2-5-13(14,15)16/h9H,2-8,17H2,1H3,(H,18,21)
InChIKeyQFSQPQNNUIFPAW-UHFFFAOYSA-N
XLogP2.00
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.00
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 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide (CID 115514942) is 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide is Cc1c(C(=O)NCCCCC(F)(F)F)cnn1CCCN.
What is the InChIKey of 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide?
The InChIKey is QFSQPQNNUIFPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-10-11(9-19-20(10)8-4-6-17)12(21)18-7-3-2-5-13(14,15)16/h9H,2-8,17H2,1H3,(H,18,21).
What are the key properties of 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide?
1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide has a molecular weight of 306.33 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 1-(3-aminopropyl)-5-methyl-N-(5,5,5-trifluoropentyl)pyrazole-4-carboxamide is sourced from PubChem (CID 115514942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).