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

C18H19ClF4N4O — CID 21071095

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19ClF4N4O/c1-11-15(19)16(18(21,22)23)24-27(11)12(2)17(28)26-9-7-25(8-10-26)14-5-3-13(20)4-6-14/h3-6,12H,7-10H2,1-2H3
InChIKeyZUASHDNIWCQJBE-UHFFFAOYSA-N
MW418.82 g/mol
LogP3.91
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 21071095) has the molecular formula C18H19ClF4N4O and a molecular weight of 418.82 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID21071095
Molecular FormulaC18H19ClF4N4O
Molecular Weight418.82 g/mol
Exact Mass418.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19ClF4N4O/c1-11-15(19)16(18(21,22)23)24-27(11)12(2)17(28)26-9-7-25(8-10-26)14-5-3-13(20)4-6-14/h3-6,12H,7-10H2,1-2H3
InChIKeyZUASHDNIWCQJBE-UHFFFAOYSA-N
XLogP3.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 21071095) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZUASHDNIWCQJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N4O/c1-11-15(19)16(18(21,22)23)24-27(11)12(2)17(28)26-9-7-25(8-10-26)14-5-3-13(20)4-6-14/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 418.82 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 21071095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).