N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C15H14F4N4O — CID 175895372

IUPACN-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCN1CCc2c(ccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)c2F)C1
InChIInChI=1S/C15H14F4N4O/c1-23-5-4-9-8(7-23)2-3-10(13(9)16)20-14(24)11-6-12(22-21-11)15(17,18)19/h2-3,6H,4-5,7H2,1H3,(H,20,24)(H,21,22)
InChIKeyQVQMDSAXBOVSIW-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.81
Rot. Bonds2

About N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 175895372) has the molecular formula C15H14F4N4O and a molecular weight of 342.30 g/mol. Its IUPAC name is N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID175895372
Molecular FormulaC15H14F4N4O
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC NameN-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCN1CCc2c(ccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)c2F)C1
InChIInChI=1S/C15H14F4N4O/c1-23-5-4-9-8(7-23)2-3-10(13(9)16)20-14(24)11-6-12(22-21-11)15(17,18)19/h2-3,6H,4-5,7H2,1H3,(H,20,24)(H,21,22)
InChIKeyQVQMDSAXBOVSIW-UHFFFAOYSA-N
XLogP2.81
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 175895372) is N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CN1CCc2c(ccc(NC(=O)c3cc(C(F)(F)F)[nH]n3)c2F)C1.
What is the InChIKey of N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is QVQMDSAXBOVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4O/c1-23-5-4-9-8(7-23)2-3-10(13(9)16)20-14(24)11-6-12(22-21-11)15(17,18)19/h2-3,6H,4-5,7H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 342.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 175895372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).