4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H28N4O — CID 171648474

IUPAC4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCCNC(=O)N1Cc2ccccc2C(c2cnn(C)c2C)C1
InChIInChI=1S/C20H28N4O/c1-4-5-8-11-21-20(25)24-13-16-9-6-7-10-17(16)19(14-24)18-12-22-23(3)15(18)2/h6-7,9-10,12,19H,4-5,8,11,13-14H2,1-3H3,(H,21,25)
InChIKeyBEEBVXJGPWCTKY-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.58
Rot. Bonds5

About 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 171648474) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID171648474
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCCNC(=O)N1Cc2ccccc2C(c2cnn(C)c2C)C1
InChIInChI=1S/C20H28N4O/c1-4-5-8-11-21-20(25)24-13-16-9-6-7-10-17(16)19(14-24)18-12-22-23(3)15(18)2/h6-7,9-10,12,19H,4-5,8,11,13-14H2,1-3H3,(H,21,25)
InChIKeyBEEBVXJGPWCTKY-UHFFFAOYSA-N
XLogP3.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 171648474) is 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCCCNC(=O)N1Cc2ccccc2C(c2cnn(C)c2C)C1.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BEEBVXJGPWCTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-4-5-8-11-21-20(25)24-13-16-9-6-7-10-17(16)19(14-24)18-12-22-23(3)15(18)2/h6-7,9-10,12,19H,4-5,8,11,13-14H2,1-3H3,(H,21,25).
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 171648474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).