N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C16H20N4O — CID 97214731

IUPACN-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCNC(=O)CN1Cc2ccccc2[C@H](n2cccn2)C1
InChIInChI=1S/C16H20N4O/c1-2-17-16(21)12-19-10-13-6-3-4-7-14(13)15(11-19)20-9-5-8-18-20/h3-9,15H,2,10-12H2,1H3,(H,17,21)/t15-/m1/s1
InChIKeyIXCCFAQBACOCNU-OAHLLOKOSA-N
MW284.36 g/mol
LogP1.42
Rot. Bonds4

About N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 97214731) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID97214731
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCNC(=O)CN1Cc2ccccc2[C@H](n2cccn2)C1
InChIInChI=1S/C16H20N4O/c1-2-17-16(21)12-19-10-13-6-3-4-7-14(13)15(11-19)20-9-5-8-18-20/h3-9,15H,2,10-12H2,1H3,(H,17,21)/t15-/m1/s1
InChIKeyIXCCFAQBACOCNU-OAHLLOKOSA-N
XLogP1.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 97214731) is N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCNC(=O)CN1Cc2ccccc2[C@H](n2cccn2)C1.
What is the InChIKey of N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is IXCCFAQBACOCNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-17-16(21)12-19-10-13-6-3-4-7-14(13)15(11-19)20-9-5-8-18-20/h3-9,15H,2,10-12H2,1H3,(H,17,21)/t15-/m1/s1.
What are the key properties of N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 284.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4S)-4-pyrazol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 97214731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).