1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C19H27F3N6O — CID 4773025

IUPAC1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCCn1ncc(CN2CCN(C(=O)C(C)n3nc(C(F)(F)F)cc3C)CC2)c1C
InChIInChI=1S/C19H27F3N6O/c1-5-27-14(3)16(11-23-27)12-25-6-8-26(9-7-25)18(29)15(4)28-13(2)10-17(24-28)19(20,21)22/h10-11,15H,5-9,12H2,1-4H3
InChIKeyZULQZCJMIIPLDL-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 4773025) has the molecular formula C19H27F3N6O and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID4773025
Molecular FormulaC19H27F3N6O
Molecular Weight412.46 g/mol
Exact Mass412.22
IUPAC Name1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCCn1ncc(CN2CCN(C(=O)C(C)n3nc(C(F)(F)F)cc3C)CC2)c1C
InChIInChI=1S/C19H27F3N6O/c1-5-27-14(3)16(11-23-27)12-25-6-8-26(9-7-25)18(29)15(4)28-13(2)10-17(24-28)19(20,21)22/h10-11,15H,5-9,12H2,1-4H3
InChIKeyZULQZCJMIIPLDL-UHFFFAOYSA-N
XLogP2.64
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 4773025) is 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is CCn1ncc(CN2CCN(C(=O)C(C)n3nc(C(F)(F)F)cc3C)CC2)c1C.
What is the InChIKey of 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is ZULQZCJMIIPLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6O/c1-5-27-14(3)16(11-23-27)12-25-6-8-26(9-7-25)18(29)15(4)28-13(2)10-17(24-28)19(20,21)22/h10-11,15H,5-9,12H2,1-4H3.
What are the key properties of 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 412.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 4773025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).