5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H20F3N5O — CID 177228615

IUPAC5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3cnccc3CN(C)C)nc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O/c1-13-20(14-4-6-16(7-5-14)22(23,24)25)21-27-18(10-19(31)30(21)28-13)17-11-26-9-8-15(17)12-29(2)3/h4-11,28H,12H2,1-3H3
InChIKeyBTHWXXYYZFLXMB-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.14
Rot. Bonds4

About 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 177228615) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID177228615
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3cnccc3CN(C)C)nc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O/c1-13-20(14-4-6-16(7-5-14)22(23,24)25)21-27-18(10-19(31)30(21)28-13)17-11-26-9-8-15(17)12-29(2)3/h4-11,28H,12H2,1-3H3
InChIKeyBTHWXXYYZFLXMB-UHFFFAOYSA-N
XLogP4.14
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 177228615) is 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(-c3cnccc3CN(C)C)nc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BTHWXXYYZFLXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-13-20(14-4-6-16(7-5-14)22(23,24)25)21-27-18(10-19(31)30(21)28-13)17-11-26-9-8-15(17)12-29(2)3/h4-11,28H,12H2,1-3H3.
What are the key properties of 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 427.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(dimethylamino)methyl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 177228615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).