8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline

C17H17ClN4O — CID 154880095

IUPAC8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline
SMILESCn1cc(CN2CC2COc2cnc3c(Cl)cccc3c2)cn1
InChIInChI=1S/C17H17ClN4O/c1-21-8-12(6-20-21)9-22-10-14(22)11-23-15-5-13-3-2-4-16(18)17(13)19-7-15/h2-8,14H,9-11H2,1H3
InChIKeyJHKAPHGUTKPKFZ-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.88
Rot. Bonds5

About 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline

8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline (PubChem CID 154880095) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline.

Molecular Properties

Compound Name8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline
PubChem CID154880095
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline
SMILESCn1cc(CN2CC2COc2cnc3c(Cl)cccc3c2)cn1
InChIInChI=1S/C17H17ClN4O/c1-21-8-12(6-20-21)9-22-10-14(22)11-23-15-5-13-3-2-4-16(18)17(13)19-7-15/h2-8,14H,9-11H2,1H3
InChIKeyJHKAPHGUTKPKFZ-UHFFFAOYSA-N
XLogP2.88
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154881328
methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate
CID 154880799
2-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenoxy]pyrazine
CID 154881106
4-methyl-3-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154880789
(4-methylpiperazin-1-yl)-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]methanone
CID 154880845
3-[2-fluoro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154881104
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 113459143
1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine
CID 86236377
[4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanamine
CID 122360339
2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
CID 128967632
6-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyrimidin-4-amine
CID 128991961
2-[(2R)-1-[(3-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 51902765

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline?
The IUPAC name of 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline (CID 154880095) is 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline.
What is the SMILES notation for 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline?
The canonical SMILES for 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline is Cn1cc(CN2CC2COc2cnc3c(Cl)cccc3c2)cn1.
What is the InChIKey of 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline?
The InChIKey is JHKAPHGUTKPKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-21-8-12(6-20-21)9-22-10-14(22)11-23-15-5-13-3-2-4-16(18)17(13)19-7-15/h2-8,14H,9-11H2,1H3.
What are the key properties of 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline?
8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline has a molecular weight of 328.80 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline is sourced from PubChem (CID 154880095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).