1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine

C20H20F3N5O — CID 15485909

IUPAC1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine
SMILESCN1CCN(c2n[nH]c(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C20H20F3N5O/c1-27-10-12-28(13-11-27)19-17(14-6-8-24-9-7-14)18(25-26-19)15-2-4-16(5-3-15)29-20(21,22)23/h2-9H,10-13H2,1H3,(H,25,26)
InChIKeyGXWSFRDRVMIWIF-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.79
Rot. Bonds4

About 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine

1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine (PubChem CID 15485909) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine
PubChem CID15485909
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine
SMILESCN1CCN(c2n[nH]c(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C20H20F3N5O/c1-27-10-12-28(13-11-27)19-17(14-6-8-24-9-7-14)18(25-26-19)15-2-4-16(5-3-15)29-20(21,22)23/h2-9H,10-13H2,1H3,(H,25,26)
InChIKeyGXWSFRDRVMIWIF-UHFFFAOYSA-N
XLogP3.79
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine?
The IUPAC name of 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine (CID 15485909) is 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine?
The canonical SMILES for 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine is CN1CCN(c2n[nH]c(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)CC1.
What is the InChIKey of 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine?
The InChIKey is GXWSFRDRVMIWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-27-10-12-28(13-11-27)19-17(14-6-8-24-9-7-14)18(25-26-19)15-2-4-16(5-3-15)29-20(21,22)23/h2-9H,10-13H2,1H3,(H,25,26).
What are the key properties of 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine?
1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine has a molecular weight of 403.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine is sourced from PubChem (CID 15485909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).