3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H21F3N4O — CID 90307518

IUPAC3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCCC2)nc2c(-c3cccc4ccccc34)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)21-20(18-10-6-8-15-7-2-3-9-17(15)18)22-27-16(13-19(31)30(22)28-21)14-29-11-4-1-5-12-29/h2-3,6-10,13,28H,1,4-5,11-12,14H2
InChIKeyDQQFUMCNCRYRNX-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.85
Rot. Bonds3

About 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 90307518) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID90307518
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCCC2)nc2c(-c3cccc4ccccc34)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)21-20(18-10-6-8-15-7-2-3-9-17(15)18)22-27-16(13-19(31)30(22)28-21)14-29-11-4-1-5-12-29/h2-3,6-10,13,28H,1,4-5,11-12,14H2
InChIKeyDQQFUMCNCRYRNX-UHFFFAOYSA-N
XLogP4.85
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 90307518) is 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CCCCC2)nc2c(-c3cccc4ccccc34)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DQQFUMCNCRYRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)21-20(18-10-6-8-15-7-2-3-9-17(15)18)22-27-16(13-19(31)30(22)28-21)14-29-11-4-1-5-12-29/h2-3,6-10,13,28H,1,4-5,11-12,14H2.
What are the key properties of 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 426.44 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90307518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).