(3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C15H18N4O — CID 56819754

IUPAC(3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCn1cccn1
InChIInChI=1S/C15H18N4O/c16-15(20)14-10-12-4-1-2-5-13(12)11-18(14)8-9-19-7-3-6-17-19/h1-7,14H,8-11H2,(H2,16,20)/t14-/m0/s1
InChIKeyVYEJKBCHOGVYFC-AWEZNQCLSA-N
MW270.34 g/mol
LogP0.80
Rot. Bonds4

About (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 56819754) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID56819754
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCn1cccn1
InChIInChI=1S/C15H18N4O/c16-15(20)14-10-12-4-1-2-5-13(12)11-18(14)8-9-19-7-3-6-17-19/h1-7,14H,8-11H2,(H2,16,20)/t14-/m0/s1
InChIKeyVYEJKBCHOGVYFC-AWEZNQCLSA-N
XLogP0.80
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 56819754) is (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CCn1cccn1.
What is the InChIKey of (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VYEJKBCHOGVYFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N4O/c16-15(20)14-10-12-4-1-2-5-13(12)11-18(14)8-9-19-7-3-6-17-19/h1-7,14H,8-11H2,(H2,16,20)/t14-/m0/s1.
What are the key properties of (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 270.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 56819754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).