methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

C16H18N4O3 — CID 166246506

IUPACmethyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)Nc2cnn(C)c2)Cc2ccccc21
InChIInChI=1S/C16H18N4O3/c1-19-9-12(7-17-19)18-16(22)20-8-11-5-3-4-6-13(11)14(10-20)15(21)23-2/h3-7,9,14H,8,10H2,1-2H3,(H,18,22)
InChIKeyMSJMUDXRNMWYRM-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 166246506) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID166246506
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)Nc2cnn(C)c2)Cc2ccccc21
InChIInChI=1S/C16H18N4O3/c1-19-9-12(7-17-19)18-16(22)20-8-11-5-3-4-6-13(11)14(10-20)15(21)23-2/h3-7,9,14H,8,10H2,1-2H3,(H,18,22)
InChIKeyMSJMUDXRNMWYRM-UHFFFAOYSA-N
XLogP1.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 166246506) is methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(C(=O)Nc2cnn(C)c2)Cc2ccccc21.
What is the InChIKey of methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is MSJMUDXRNMWYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-9-12(7-17-19)18-16(22)20-8-11-5-3-4-6-13(11)14(10-20)15(21)23-2/h3-7,9,14H,8,10H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 314.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpyrazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 166246506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).