pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H20N4O2 — CID 121198544

IUPACpyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1cc(C2CN(C(=O)OCc3ccncc3)Cc3ccccc32)cn1
InChIInChI=1S/C20H20N4O2/c1-23-11-17(10-22-23)19-13-24(12-16-4-2-3-5-18(16)19)20(25)26-14-15-6-8-21-9-7-15/h2-11,19H,12-14H2,1H3
InChIKeyUXKFYNMGEQBUGD-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.10
Rot. Bonds3

About pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121198544) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121198544
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namepyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1cc(C2CN(C(=O)OCc3ccncc3)Cc3ccccc32)cn1
InChIInChI=1S/C20H20N4O2/c1-23-11-17(10-22-23)19-13-24(12-16-4-2-3-5-18(16)19)20(25)26-14-15-6-8-21-9-7-15/h2-11,19H,12-14H2,1H3
InChIKeyUXKFYNMGEQBUGD-UHFFFAOYSA-N
XLogP3.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
CID 121198275
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 171620961
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198520
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
CID 121198418
N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121198622
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121198456
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121198544) is pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1cc(C2CN(C(=O)OCc3ccncc3)Cc3ccccc32)cn1.
What is the InChIKey of pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UXKFYNMGEQBUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-23-11-17(10-22-23)19-13-24(12-16-4-2-3-5-18(16)19)20(25)26-14-15-6-8-21-9-7-15/h2-11,19H,12-14H2,1H3.
What are the key properties of pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121198544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).