2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H22N4O — CID 166323982

IUPAC2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCc1c(CN2Cc3ccccc3CC2C(N)=O)cnn1C
InChIInChI=1S/C17H22N4O/c1-3-15-14(9-19-20(15)2)11-21-10-13-7-5-4-6-12(13)8-16(21)17(18)22/h4-7,9,16H,3,8,10-11H2,1-2H3,(H2,18,22)
InChIKeyCAIUNXDFEXOMEB-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.39
Rot. Bonds4

About 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 166323982) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID166323982
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCc1c(CN2Cc3ccccc3CC2C(N)=O)cnn1C
InChIInChI=1S/C17H22N4O/c1-3-15-14(9-19-20(15)2)11-21-10-13-7-5-4-6-12(13)8-16(21)17(18)22/h4-7,9,16H,3,8,10-11H2,1-2H3,(H2,18,22)
InChIKeyCAIUNXDFEXOMEB-UHFFFAOYSA-N
XLogP1.39
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 166323982) is 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCc1c(CN2Cc3ccccc3CC2C(N)=O)cnn1C.
What is the InChIKey of 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CAIUNXDFEXOMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-15-14(9-19-20(15)2)11-21-10-13-7-5-4-6-12(13)8-16(21)17(18)22/h4-7,9,16H,3,8,10-11H2,1-2H3,(H2,18,22).
What are the key properties of 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166323982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).