4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C20H20ClF3N6 — CID 24864296

IUPAC4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(Cl)nc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20ClF3N6/c1-13-11-29(6-7-30(13)18-5-3-16(10-26-18)20(22,23)24)12-15-9-27-28-19(15)14-2-4-17(21)25-8-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,28)
InChIKeySPKDMBCIQPGSLX-UHFFFAOYSA-N
MW436.87 g/mol
LogP4.25
Rot. Bonds4

About 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 24864296) has the molecular formula C20H20ClF3N6 and a molecular weight of 436.87 g/mol. Its IUPAC name is 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID24864296
Molecular FormulaC20H20ClF3N6
Molecular Weight436.87 g/mol
Exact Mass436.14
IUPAC Name4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(Cl)nc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20ClF3N6/c1-13-11-29(6-7-30(13)18-5-3-16(10-26-18)20(22,23)24)12-15-9-27-28-19(15)14-2-4-17(21)25-8-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,28)
InChIKeySPKDMBCIQPGSLX-UHFFFAOYSA-N
XLogP4.25
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 24864296) is 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC1CN(Cc2cn[nH]c2-c2ccc(Cl)nc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is SPKDMBCIQPGSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6/c1-13-11-29(6-7-30(13)18-5-3-16(10-26-18)20(22,23)24)12-15-9-27-28-19(15)14-2-4-17(21)25-8-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,27,28).
What are the key properties of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 436.87 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 24864296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).