ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C16H21F3N4O2 — CID 142410174

IUPACethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC.O=C(c1cc2nccc(C(F)(F)F)n2n1)N1CCCC(CO)C1
InChIInChI=1S/C14H15F3N4O2.C2H6/c15-14(16,17)11-3-4-18-12-6-10(19-21(11)12)13(23)20-5-1-2-9(7-20)8-22;1-2/h3-4,6,9,22H,1-2,5,7-8H2;1-2H3
InChIKeyPOMKSYSLOPPQAV-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.62
Rot. Bonds2

About ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 142410174) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID142410174
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Nameethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC.O=C(c1cc2nccc(C(F)(F)F)n2n1)N1CCCC(CO)C1
InChIInChI=1S/C14H15F3N4O2.C2H6/c15-14(16,17)11-3-4-18-12-6-10(19-21(11)12)13(23)20-5-1-2-9(7-20)8-22;1-2/h3-4,6,9,22H,1-2,5,7-8H2;1-2H3
InChIKeyPOMKSYSLOPPQAV-UHFFFAOYSA-N
XLogP2.62
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-[(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinecarboxylate
CID 2982630
US11142526, Example 150
CID 137533096
2-{2-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
CID 50985177
[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 125515590
(4-Ethylpiperidin-1-yl)-pyrazolo[1,5-a]pyrimidin-5-ylmethanone
CID 126834528
N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 164633780
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 137533146
(3S*,4R*)-3-ethyl-4-methyl-1-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}piperidin-4-ol
CID 56755842
6-(2-Hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 121511078
N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 127266142
N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 129561440
N-ethyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 129561443

Frequently Asked Questions

What is the IUPAC name of ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 142410174) is ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC.O=C(c1cc2nccc(C(F)(F)F)n2n1)N1CCCC(CO)C1.
What is the InChIKey of ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is POMKSYSLOPPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2.C2H6/c15-14(16,17)11-3-4-18-12-6-10(19-21(11)12)13(23)20-5-1-2-9(7-20)8-22;1-2/h3-4,6,9,22H,1-2,5,7-8H2;1-2H3.
What are the key properties of ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 358.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-(hydroxymethyl)piperidin-1-yl]-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 142410174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).