4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H20N4OS — CID 119105772

IUPAC4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cc(C2CN(C(=O)NCc3cccs3)Cc3ccccc32)cn1
InChIInChI=1S/C19H20N4OS/c1-22-11-15(9-21-22)18-13-23(12-14-5-2-3-7-17(14)18)19(24)20-10-16-6-4-8-25-16/h2-9,11,18H,10,12-13H2,1H3,(H,20,24)
InChIKeyXGUKAOLKOQNWND-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.34
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 119105772) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID119105772
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cc(C2CN(C(=O)NCc3cccs3)Cc3ccccc32)cn1
InChIInChI=1S/C19H20N4OS/c1-22-11-15(9-21-22)18-13-23(12-14-5-2-3-7-17(14)18)19(24)20-10-16-6-4-8-25-16/h2-9,11,18H,10,12-13H2,1H3,(H,20,24)
InChIKeyXGUKAOLKOQNWND-UHFFFAOYSA-N
XLogP3.34
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 119105772) is 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cn1cc(C2CN(C(=O)NCc3cccs3)Cc3ccccc32)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XGUKAOLKOQNWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-22-11-15(9-21-22)18-13-23(12-14-5-2-3-7-17(14)18)19(24)20-10-16-6-4-8-25-16/h2-9,11,18H,10,12-13H2,1H3,(H,20,24).
What are the key properties of 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 119105772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).