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

C18H25N5O — CID 71894774

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
SMILESCC(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)
InChIKeyIQYKHRNMLQGZJA-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.63
Rot. Bonds6

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea (PubChem CID 71894774) 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-(1-pyrazol-1-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
PubChem CID71894774
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
SMILESCC(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)
InChIKeyIQYKHRNMLQGZJA-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea (CID 71894774) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea is CC(Cn1cccn1)NC(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The InChIKey is IQYKHRNMLQGZJA-UHFFFAOYSA-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).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(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-(1-pyrazol-1-ylpropan-2-yl)urea is sourced from PubChem (CID 71894774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).