2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

C20H26ClF3N6O — CID 4770724

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C3CC3)CC2)c1C
InChIInChI=1S/C20H26ClF3N6O/c1-3-29-13(2)15(10-25-29)11-27-6-8-28(9-7-27)16(31)12-30-18(14-4-5-14)17(21)19(26-30)20(22,23)24/h10,14H,3-9,11-12H2,1-2H3
InChIKeyJLETZHQUFINRPT-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 4770724) has the molecular formula C20H26ClF3N6O and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID4770724
Molecular FormulaC20H26ClF3N6O
Molecular Weight458.92 g/mol
Exact Mass458.18
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C3CC3)CC2)c1C
InChIInChI=1S/C20H26ClF3N6O/c1-3-29-13(2)15(10-25-29)11-27-6-8-28(9-7-27)16(31)12-30-18(14-4-5-14)17(21)19(26-30)20(22,23)24/h10,14H,3-9,11-12H2,1-2H3
InChIKeyJLETZHQUFINRPT-UHFFFAOYSA-N
XLogP3.30
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 4770724) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is CCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C3CC3)CC2)c1C.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JLETZHQUFINRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N6O/c1-3-29-13(2)15(10-25-29)11-27-6-8-28(9-7-27)16(31)12-30-18(14-4-5-14)17(21)19(26-30)20(22,23)24/h10,14H,3-9,11-12H2,1-2H3.
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 458.92 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4770724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).