acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one

C25H38F3N3O2 — CID 168979656

IUPACacetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one
SMILESC#C.C/C(=C\N(C)C)c1c(C)nn2ccc(C(F)(F)F)cc12.CC.CCC(=O)CC(C)(C)O
InChIInChI=1S/C14H16F3N3.C7H14O2.C2H6.C2H2/c1-9(8-19(3)4)13-10(2)18-20-6-5-11(7-12(13)20)14(15,16)17;1-4-6(8)5-7(2,3)9;2*1-2/h5-8H,1-4H3;9H,4-5H2,1-3H3;1-2H3;1-2H/b9-8+;;;
InChIKeyMSBOOCMLGZFECT-BILRHTGOSA-N
MW469.59 g/mol
LogP5.99
Rot. Bonds5

About acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one

acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one (PubChem CID 168979656) has the molecular formula C25H38F3N3O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one.

Molecular Properties

Compound Nameacetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one
PubChem CID168979656
Molecular FormulaC25H38F3N3O2
Molecular Weight469.59 g/mol
Exact Mass469.29
IUPAC Nameacetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one
SMILESC#C.C/C(=C\N(C)C)c1c(C)nn2ccc(C(F)(F)F)cc12.CC.CCC(=O)CC(C)(C)O
InChIInChI=1S/C14H16F3N3.C7H14O2.C2H6.C2H2/c1-9(8-19(3)4)13-10(2)18-20-6-5-11(7-12(13)20)14(15,16)17;1-4-6(8)5-7(2,3)9;2*1-2/h5-8H,1-4H3;9H,4-5H2,1-3H3;1-2H3;1-2H/b9-8+;;;
InChIKeyMSBOOCMLGZFECT-BILRHTGOSA-N
XLogP5.99
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one with MolForge

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Related Compounds

8-[3-(2-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-2-hydroxy-2-methyloctan-4-one
CID 170081458
3-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;hydrochloride
CID 137404635
2,5-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188587
ethyl 2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 68503367
(E)-3-(dimethylamino)-1-(2-methylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one;ethane
CID 169429292
2-methyl-3-(3-methyl-1,2-dihydrotriazol-5-yl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 168979522
1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one
CID 153346242
2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbaldehyde;5-methylpyrazolo[1,5-a]pyridine-3-carbaldehyde;5-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 87551362
2-methoxy-2-methyl-8-[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]octan-4-one
CID 170081460
5-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 69238312
6-[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 167460547
[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methanol
CID 59476264

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one?
The IUPAC name of acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one (CID 168979656) is acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one.
What is the SMILES notation for acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one?
The canonical SMILES for acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one is C#C.C/C(=C\N(C)C)c1c(C)nn2ccc(C(F)(F)F)cc12.CC.CCC(=O)CC(C)(C)O.
What is the InChIKey of acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one?
The InChIKey is MSBOOCMLGZFECT-BILRHTGOSA-N. The full InChI is InChI=1S/C14H16F3N3.C7H14O2.C2H6.C2H2/c1-9(8-19(3)4)13-10(2)18-20-6-5-11(7-12(13)20)14(15,16)17;1-4-6(8)5-7(2,3)9;2*1-2/h5-8H,1-4H3;9H,4-5H2,1-3H3;1-2H3;1-2H/b9-8+;;;.
What are the key properties of acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one?
acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one has a molecular weight of 469.59 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-N,N-dimethyl-2-[2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]prop-1-en-1-amine;ethane;5-hydroxy-5-methylhexan-3-one is sourced from PubChem (CID 168979656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).