methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C19H23N3O2 — CID 166298155

IUPACmethyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCN1Cc1cc(C2CCC2)n[nH]1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)18-16-8-3-2-5-13(16)9-10-22(18)12-15-11-17(21-20-15)14-6-4-7-14/h2-3,5,8,11,14,18H,4,6-7,9-10,12H2,1H3,(H,20,21)
InChIKeyCZGXVBJMWZLJGJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 166298155) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID166298155
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Namemethyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCN1Cc1cc(C2CCC2)n[nH]1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)18-16-8-3-2-5-13(16)9-10-22(18)12-15-11-17(21-20-15)14-6-4-7-14/h2-3,5,8,11,14,18H,4,6-7,9-10,12H2,1H3,(H,20,21)
InChIKeyCZGXVBJMWZLJGJ-UHFFFAOYSA-N
XLogP2.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 120901350
[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 97004266
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 97219426
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 166305776
2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173081049
methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166337465
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22742765
ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134337092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 166298155) is methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2ccccc2CCN1Cc1cc(C2CCC2)n[nH]1.
What is the InChIKey of methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is CZGXVBJMWZLJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-19(23)18-16-8-3-2-5-13(16)9-10-22(18)12-15-11-17(21-20-15)14-6-4-7-14/h2-3,5,8,11,14,18H,4,6-7,9-10,12H2,1H3,(H,20,21).
What are the key properties of methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 166298155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).