3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C20H23F3N6O — CID 110245114

IUPAC3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc2nc(C3CCN(C(=O)CCn4nccc4C)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H23F3N6O/c1-13-11-18-25-16(12-17(20(21,22)23)29(18)26-13)15-4-8-27(9-5-15)19(30)6-10-28-14(2)3-7-24-28/h3,7,11-12,15H,4-6,8-10H2,1-2H3
InChIKeyINRDLMTXVQRSLL-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.36
Rot. Bonds4

About 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 110245114) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID110245114
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc2nc(C3CCN(C(=O)CCn4nccc4C)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C20H23F3N6O/c1-13-11-18-25-16(12-17(20(21,22)23)29(18)26-13)15-4-8-27(9-5-15)19(30)6-10-28-14(2)3-7-24-28/h3,7,11-12,15H,4-6,8-10H2,1-2H3
InChIKeyINRDLMTXVQRSLL-UHFFFAOYSA-N
XLogP3.36
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is Cc1cc2nc(C3CCN(C(=O)CCn4nccc4C)CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is INRDLMTXVQRSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-13-11-18-25-16(12-17(20(21,22)23)29(18)26-13)15-4-8-27(9-5-15)19(30)6-10-28-14(2)3-7-24-28/h3,7,11-12,15H,4-6,8-10H2,1-2H3.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 420.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110245114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).