(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C18H14ClF3N4O — CID 58416346

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2cc(C(F)(F)F)ccc2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C18H14ClF3N4O/c1-10-14-6-12(18(20,21)22)3-2-11(14)4-5-25(10)17(27)15-7-16-23-8-13(19)9-26(16)24-15/h2-3,6-10H,4-5H2,1H3
InChIKeyPKPPOUQCYQQUNA-UHFFFAOYSA-N
MW394.78 g/mol
LogP4.16
Rot. Bonds1

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 58416346) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID58416346
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2cc(C(F)(F)F)ccc2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C18H14ClF3N4O/c1-10-14-6-12(18(20,21)22)3-2-11(14)4-5-25(10)17(27)15-7-16-23-8-13(19)9-26(16)24-15/h2-3,6-10H,4-5H2,1H3
InChIKeyPKPPOUQCYQQUNA-UHFFFAOYSA-N
XLogP4.16
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 58416346) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1c2cc(C(F)(F)F)ccc2CCN1C(=O)c1cc2ncc(Cl)cn2n1.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is PKPPOUQCYQQUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c1-10-14-6-12(18(20,21)22)3-2-11(14)4-5-25(10)17(27)15-7-16-23-8-13(19)9-26(16)24-15/h2-3,6-10H,4-5H2,1H3.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 394.78 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 58416346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).