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

C18H17F3N4O — CID 170672321

IUPAC1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N4O/c1-23-9-11-24(12-10-23)16(26)8-7-14-13-25(15-5-3-2-4-6-15)22-17(14)18(19,20)21/h2-6,13H,9-12H2,1H3
InChIKeyKFRMPUZAJYZYLI-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.02
Rot. Bonds1

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

1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one (PubChem CID 170672321) 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-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one
PubChem CID170672321
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N4O/c1-23-9-11-24(12-10-23)16(26)8-7-14-13-25(15-5-3-2-4-6-15)22-17(14)18(19,20)21/h2-6,13H,9-12H2,1H3
InChIKeyKFRMPUZAJYZYLI-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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one
CID 169162749
1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one
CID 169162578
1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one
CID 170672255
1-phenyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59569138
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid
CID 122691854
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686657
2-N-[1-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]ethenyl]propane-1,2-diamine
CID 143614986
3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 69097813
N-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 9204822
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 66687031

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one (CID 170672321) is 1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one is CN1CCN(C(=O)C#Cc2cn(-c3ccccc3)nc2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one?
The InChIKey is KFRMPUZAJYZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-23-9-11-24(12-10-23)16(26)8-7-14-13-25(15-5-3-2-4-6-15)22-17(14)18(19,20)21/h2-6,13H,9-12H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one?
1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)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-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one is sourced from PubChem (CID 170672321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).