1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

C18H25N5O — CID 97088027

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESC[C@H](Cn1cccn1)NC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C18H25N5O/c1-15(13-23-10-4-8-20-23)21-18(24)19-9-12-22-11-7-16-5-2-3-6-17(16)14-22/h2-6,8,10,15H,7,9,11-14H2,1H3,(H2,19,21,24)/t15-/m1/s1
InChIKeyIQYKHRNMLQGZJA-OAHLLOKOSA-N
MW327.43 g/mol
LogP1.63
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (PubChem CID 97088027) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
PubChem CID97088027
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESC[C@H](Cn1cccn1)NC(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C18H25N5O/c1-15(13-23-10-4-8-20-23)21-18(24)19-9-12-22-11-7-16-5-2-3-6-17(16)14-22/h2-6,8,10,15H,7,9,11-14H2,1H3,(H2,19,21,24)/t15-/m1/s1
InChIKeyIQYKHRNMLQGZJA-OAHLLOKOSA-N
XLogP1.63
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea with MolForge

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Related Compounds

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CID 95135121
1-(3-hydroxy-3-phenylbutyl)-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 138044191
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CID 129379799
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2S)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94101959
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (CID 97088027) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is C[C@H](Cn1cccn1)NC(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The InChIKey is IQYKHRNMLQGZJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N5O/c1-15(13-23-10-4-8-20-23)21-18(24)19-9-12-22-11-7-16-5-2-3-6-17(16)14-22/h2-6,8,10,15H,7,9,11-14H2,1H3,(H2,19,21,24)/t15-/m1/s1.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea has a molecular weight of 327.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 97088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).