6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline

C14H10F3N3 — CID 90278552

IUPAC6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline
SMILESCc1ccc2c(-c3cc(C(F)(F)F)[nH]n3)nccc2c1
InChIInChI=1S/C14H10F3N3/c1-8-2-3-10-9(6-8)4-5-18-13(10)11-7-12(20-19-11)14(15,16)17/h2-7H,1H3,(H,19,20)
InChIKeyRIDVDKBMTLUYNG-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.95
Rot. Bonds1

About 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline

6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline (PubChem CID 90278552) has the molecular formula C14H10F3N3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline.

Molecular Properties

Compound Name6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline
PubChem CID90278552
Molecular FormulaC14H10F3N3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline
SMILESCc1ccc2c(-c3cc(C(F)(F)F)[nH]n3)nccc2c1
InChIInChI=1S/C14H10F3N3/c1-8-2-3-10-9(6-8)4-5-18-13(10)11-7-12(20-19-11)14(15,16)17/h2-7H,1H3,(H,19,20)
InChIKeyRIDVDKBMTLUYNG-UHFFFAOYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline?
The IUPAC name of 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline (CID 90278552) is 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline.
What is the SMILES notation for 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline?
The canonical SMILES for 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline is Cc1ccc2c(-c3cc(C(F)(F)F)[nH]n3)nccc2c1.
What is the InChIKey of 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline?
The InChIKey is RIDVDKBMTLUYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3/c1-8-2-3-10-9(6-8)4-5-18-13(10)11-7-12(20-19-11)14(15,16)17/h2-7H,1H3,(H,19,20).
What are the key properties of 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline?
6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline has a molecular weight of 277.25 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline is sourced from PubChem (CID 90278552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).