acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide

C17H23F3N4O3 — CID 145388997

IUPACacetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESC#C.CC1CN(C(=O)C(O)C(F)(F)F)CCC1N(C)C(=O)c1cnn(C)c1
InChIInChI=1S/C15H21F3N4O3.C2H2/c1-9-7-22(14(25)12(23)15(16,17)18)5-4-11(9)21(3)13(24)10-6-19-20(2)8-10;1-2/h6,8-9,11-12,23H,4-5,7H2,1-3H3;1-2H
InChIKeyIGGKSJSVSQFQGT-UHFFFAOYSA-N
MW388.39 g/mol
LogP0.90
Rot. Bonds3

About acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide

acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 145388997) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Nameacetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID145388997
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Nameacetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESC#C.CC1CN(C(=O)C(O)C(F)(F)F)CCC1N(C)C(=O)c1cnn(C)c1
InChIInChI=1S/C15H21F3N4O3.C2H2/c1-9-7-22(14(25)12(23)15(16,17)18)5-4-11(9)21(3)13(24)10-6-19-20(2)8-10;1-2/h6,8-9,11-12,23H,4-5,7H2,1-3H3;1-2H
InChIKeyIGGKSJSVSQFQGT-UHFFFAOYSA-N
XLogP0.90
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 145388997) is acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide is C#C.CC1CN(C(=O)C(O)C(F)(F)F)CCC1N(C)C(=O)c1cnn(C)c1.
What is the InChIKey of acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is IGGKSJSVSQFQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3.C2H2/c1-9-7-22(14(25)12(23)15(16,17)18)5-4-11(9)21(3)13(24)10-6-19-20(2)8-10;1-2/h6,8-9,11-12,23H,4-5,7H2,1-3H3;1-2H.
What are the key properties of acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 145388997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).