1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C19H22F3N7O — CID 46953627

IUPAC1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc2nc(C3CCN(C(=O)CCCn4cncn4)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H22F3N7O/c1-13-9-17-25-15(10-16(19(20,21)22)29(17)26-13)14-4-7-27(8-5-14)18(30)3-2-6-28-12-23-11-24-28/h9-12,14H,2-8H2,1H3
InChIKeyZMCQEIFTUDGYBN-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 46953627) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID46953627
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc2nc(C3CCN(C(=O)CCCn4cncn4)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H22F3N7O/c1-13-9-17-25-15(10-16(19(20,21)22)29(17)26-13)14-4-7-27(8-5-14)18(30)3-2-6-28-12-23-11-24-28/h9-12,14H,2-8H2,1H3
InChIKeyZMCQEIFTUDGYBN-UHFFFAOYSA-N
XLogP2.83
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 110245114
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95801662
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 95801719
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 95801688
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 92553657
(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 95801696
[3-(dimethylamino)phenyl]-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801664
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801691
[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 110220905
[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 98070980
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70730518
3-(3-methylpyrazol-1-yl)-1-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110242785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 46953627) is 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1cc2nc(C3CCN(C(=O)CCCn4cncn4)CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is ZMCQEIFTUDGYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-13-9-17-25-15(10-16(19(20,21)22)29(17)26-13)14-4-7-27(8-5-14)18(30)3-2-6-28-12-23-11-24-28/h9-12,14H,2-8H2,1H3.
What are the key properties of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 421.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 46953627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).