methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate

C20H21N3O3 — CID 154880799

IUPACmethyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCC1CN1Cc1cnn(C)c1
InChIInChI=1S/C20H21N3O3/c1-22-10-14(9-21-22)11-23-12-17(23)13-26-19-8-16-6-4-3-5-15(16)7-18(19)20(24)25-2/h3-10,17H,11-13H2,1-2H3
InChIKeyROLFYLLPXPWVQX-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.62
Rot. Bonds6

About methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate

methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate (PubChem CID 154880799) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate
PubChem CID154880799
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCC1CN1Cc1cnn(C)c1
InChIInChI=1S/C20H21N3O3/c1-22-10-14(9-21-22)11-23-12-17(23)13-26-19-8-16-6-4-3-5-15(16)7-18(19)20(24)25-2/h3-10,17H,11-13H2,1-2H3
InChIKeyROLFYLLPXPWVQX-UHFFFAOYSA-N
XLogP2.62
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]quinoline
CID 154880095
3-[2-fluoro-3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154881104
4-methyl-3-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154880789
4-[3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154881328
2-[4-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenoxy]pyrazine
CID 154881106
methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
CID 80682018
methyl 1-methyl-6-(4-phenylmethoxyphenoxy)indazole-5-carboxylate
CID 177176624
methyl 3-[[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]naphthalene-2-carboxylate
CID 95047778
methyl 3-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethoxy]naphthalene-2-carboxylate
CID 51924023
methyl 2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 142731706
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
1-methyl-N-[4-[[1-(2-methylpropyl)aziridin-2-yl]methoxy]phenyl]pyrazole-4-carboxamide
CID 154881275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate (CID 154880799) is methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1OCC1CN1Cc1cnn(C)c1.
What is the InChIKey of methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate?
The InChIKey is ROLFYLLPXPWVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-22-10-14(9-21-22)11-23-12-17(23)13-26-19-8-16-6-4-3-5-15(16)7-18(19)20(24)25-2/h3-10,17H,11-13H2,1-2H3.
What are the key properties of methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate?
methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 154880799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).