4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide

C13H20F3N5O2 — CID 100644245

IUPAC4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)NCCOCC(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C13H20F3N5O2/c1-10-8-11(19-18-10)20-3-5-21(6-4-20)12(22)17-2-7-23-9-13(14,15)16/h8H,2-7,9H2,1H3,(H,17,22)(H,18,19)
InChIKeyOVUWGAZAXJXEKP-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.13
Rot. Bonds5

About 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide

4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide (PubChem CID 100644245) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide
PubChem CID100644245
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)NCCOCC(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C13H20F3N5O2/c1-10-8-11(19-18-10)20-3-5-21(6-4-20)12(22)17-2-7-23-9-13(14,15)16/h8H,2-7,9H2,1H3,(H,17,22)(H,18,19)
InChIKeyOVUWGAZAXJXEKP-UHFFFAOYSA-N
XLogP1.13
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.13
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 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide (CID 100644245) is 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide is Cc1cc(N2CCN(C(=O)NCCOCC(F)(F)F)CC2)n[nH]1.
What is the InChIKey of 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide?
The InChIKey is OVUWGAZAXJXEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-10-8-11(19-18-10)20-3-5-21(6-4-20)12(22)17-2-7-23-9-13(14,15)16/h8H,2-7,9H2,1H3,(H,17,22)(H,18,19).
What are the key properties of 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide?
4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide has a molecular weight of 335.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 100644245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).