methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride

C17H22ClN3O3 — CID 162779169

IUPACmethyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride
SMILESCOCc1nn(Cc2ccc3c(c2)CNCC3)cc1C(=O)OC.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-22-11-16-15(17(21)23-2)10-20(19-16)9-12-3-4-13-5-6-18-8-14(13)7-12;/h3-4,7,10,18H,5-6,8-9,11H2,1-2H3;1H
InChIKeyXUURNHOXRBVNSP-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.93
Rot. Bonds5

About methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride

methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride (PubChem CID 162779169) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride
PubChem CID162779169
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Namemethyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride
SMILESCOCc1nn(Cc2ccc3c(c2)CNCC3)cc1C(=O)OC.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-22-11-16-15(17(21)23-2)10-20(19-16)9-12-3-4-13-5-6-18-8-14(13)7-12;/h3-4,7,10,18H,5-6,8-9,11H2,1-2H3;1H
InChIKeyXUURNHOXRBVNSP-UHFFFAOYSA-N
XLogP1.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride (CID 162779169) is methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride is COCc1nn(Cc2ccc3c(c2)CNCC3)cc1C(=O)OC.Cl.
What is the InChIKey of methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride?
The InChIKey is XUURNHOXRBVNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.ClH/c1-22-11-16-15(17(21)23-2)10-20(19-16)9-12-3-4-13-5-6-18-8-14(13)7-12;/h3-4,7,10,18H,5-6,8-9,11H2,1-2H3;1H.
What are the key properties of methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride?
methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 162779169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).