(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

C14H15N3O2 — CID 92567265

IUPAC(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCn1ccc([C@H]2NCCc3cc4c(cc32)OCO4)n1
InChIInChI=1S/C14H15N3O2/c1-17-5-3-11(16-17)14-10-7-13-12(18-8-19-13)6-9(10)2-4-15-14/h3,5-7,14-15H,2,4,8H2,1H3/t14-/m0/s1
InChIKeyOLVRACKXQAYSNV-AWEZNQCLSA-N
MW257.29 g/mol
LogP1.38
Rot. Bonds1

About (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 92567265) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID92567265
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCn1ccc([C@H]2NCCc3cc4c(cc32)OCO4)n1
InChIInChI=1S/C14H15N3O2/c1-17-5-3-11(16-17)14-10-7-13-12(18-8-19-13)6-9(10)2-4-15-14/h3,5-7,14-15H,2,4,8H2,1H3/t14-/m0/s1
InChIKeyOLVRACKXQAYSNV-AWEZNQCLSA-N
XLogP1.38
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 92567265) is (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is Cn1ccc([C@H]2NCCc3cc4c(cc32)OCO4)n1.
What is the InChIKey of (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is OLVRACKXQAYSNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-17-5-3-11(16-17)14-10-7-13-12(18-8-19-13)6-9(10)2-4-15-14/h3,5-7,14-15H,2,4,8H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 257.29 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 92567265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).