5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C17H18F3N5O — CID 3622381

IUPAC5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1cccc(N2CCN(c3c(C#N)c(C(F)(F)F)nn3C)CC2)c1
InChIInChI=1S/C17H18F3N5O/c1-23-16(14(11-21)15(22-23)17(18,19)20)25-8-6-24(7-9-25)12-4-3-5-13(10-12)26-2/h3-5,10H,6-9H2,1-2H3
InChIKeyXWPUVAJJCDJDDX-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.65
Rot. Bonds3

About 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 3622381) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID3622381
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1cccc(N2CCN(c3c(C#N)c(C(F)(F)F)nn3C)CC2)c1
InChIInChI=1S/C17H18F3N5O/c1-23-16(14(11-21)15(22-23)17(18,19)20)25-8-6-24(7-9-25)12-4-3-5-13(10-12)26-2/h3-5,10H,6-9H2,1-2H3
InChIKeyXWPUVAJJCDJDDX-UHFFFAOYSA-N
XLogP2.65
TPSA57.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 3622381) is 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is COc1cccc(N2CCN(c3c(C#N)c(C(F)(F)F)nn3C)CC2)c1.
What is the InChIKey of 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is XWPUVAJJCDJDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-23-16(14(11-21)15(22-23)17(18,19)20)25-8-6-24(7-9-25)12-4-3-5-13(10-12)26-2/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 365.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3622381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).