1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one

C18H17F3N4O — CID 169162749

IUPAC1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C18H17F3N4O/c1-23-8-10-24(11-9-23)17(26)7-2-14-12-22-25(13-14)16-5-3-15(4-6-16)18(19,20)21/h3-6,12-13H,8-11H2,1H3
InChIKeyWGLZKFDVVFICSE-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.02
Rot. Bonds1

About 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one

1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one (PubChem CID 169162749) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one
PubChem CID169162749
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C18H17F3N4O/c1-23-8-10-24(11-9-23)17(26)7-2-14-12-22-25(13-14)16-5-3-15(4-6-16)18(19,20)21/h3-6,12-13H,8-11H2,1H3
InChIKeyWGLZKFDVVFICSE-UHFFFAOYSA-N
XLogP2.02
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one
CID 170672321
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115577232
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454993
1-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropan-2-one
CID 117230412
4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile
CID 3407693
[2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 167875007
2-[4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 135659014
1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 39958651
2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
CID 122128328
ethane;4-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 145417662
1-[5-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-1-one
CID 112583755

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one (CID 169162749) is 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one is CN1CCN(C(=O)C#Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one?
The InChIKey is WGLZKFDVVFICSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-23-8-10-24(11-9-23)17(26)7-2-14-12-22-25(13-14)16-5-3-15(4-6-16)18(19,20)21/h3-6,12-13H,8-11H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one?
1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one has a molecular weight of 362.36 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one is sourced from PubChem (CID 169162749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).