N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

C11H16F3N3O2 — CID 54876944

IUPACN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C11H16F3N3O2/c1-2-19-5-3-4-17(8-11(12,13)14)10(18)9-6-15-16-7-9/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyKWJQELWSGSVFOO-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.84
Rot. Bonds7

About N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (PubChem CID 54876944) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
PubChem CID54876944
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC NameN-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C11H16F3N3O2/c1-2-19-5-3-4-17(8-11(12,13)14)10(18)9-6-15-16-7-9/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyKWJQELWSGSVFOO-UHFFFAOYSA-N
XLogP1.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.84
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-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (CID 54876944) is N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1cn[nH]c1.
What is the InChIKey of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is KWJQELWSGSVFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-2-19-5-3-4-17(8-11(12,13)14)10(18)9-6-15-16-7-9/h6-7H,2-5,8H2,1H3,(H,15,16).
What are the key properties of N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 279.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54876944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).