ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane

C27H37Cl2N5O8 — CID 161430684

IUPACethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane
SMILESCCOC(=O)c1cc(-n2cccn2)cnc1Cl.CCOC(=O)c1cc(CN)cnc1Cl.COC(CC(OC)OC)OC
InChIInChI=1S/C11H10ClN3O2.C9H11ClN2O2.C7H16O4/c1-2-17-11(16)9-6-8(7-13-10(9)12)15-5-3-4-14-15;1-2-14-9(13)7-3-6(4-11)5-12-8(7)10;1-8-6(9-2)5-7(10-3)11-4/h3-7H,2H2,1H3;3,5H,2,4,11H2,1H3;6-7H,5H2,1-4H3
InChIKeyVXYUJMXKELLCTB-UHFFFAOYSA-N
MW630.53 g/mol
LogP4.08
Rot. Bonds12

About ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane

ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane (PubChem CID 161430684) has the molecular formula C27H37Cl2N5O8 and a molecular weight of 630.53 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane
PubChem CID161430684
Molecular FormulaC27H37Cl2N5O8
Molecular Weight630.53 g/mol
Exact Mass629.20
IUPAC Nameethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane
SMILESCCOC(=O)c1cc(-n2cccn2)cnc1Cl.CCOC(=O)c1cc(CN)cnc1Cl.COC(CC(OC)OC)OC
InChIInChI=1S/C11H10ClN3O2.C9H11ClN2O2.C7H16O4/c1-2-17-11(16)9-6-8(7-13-10(9)12)15-5-3-4-14-15;1-2-14-9(13)7-3-6(4-11)5-12-8(7)10;1-8-6(9-2)5-7(10-3)11-4/h3-7H,2H2,1H3;3,5H,2,4,11H2,1H3;6-7H,5H2,1-4H3
InChIKeyVXYUJMXKELLCTB-UHFFFAOYSA-N
XLogP4.08
TPSA159.14 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate
CID 103415274
ethyl 2-[(2-aminoacetyl)amino]-4-pyrazol-1-ylbenzoate
CID 67747442
(5-pyrazol-1-yl-3-pyridinyl)methanamine;dihydrochloride
CID 121209171
2-ethoxy-5-pyrazol-1-ylpyridin-3-amine
CID 50988022
ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate
CID 171682355
ethyl 6-(aminomethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 112706669
2-chloro-5-ethylpyridine-3-carboxamide
CID 123601830
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
CID 157086437
ethyl 2-chloro-5-[[3-cyano-4-(4-cyano-2-methylphenyl)-2-iodopyrrol-1-yl]methyl]pyridine-3-carboxylate
CID 87748700
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
CID 169362939
diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate
CID 71723825
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane?
The IUPAC name of ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane (CID 161430684) is ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane.
What is the SMILES notation for ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane?
The canonical SMILES for ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane is CCOC(=O)c1cc(-n2cccn2)cnc1Cl.CCOC(=O)c1cc(CN)cnc1Cl.COC(CC(OC)OC)OC.
What is the InChIKey of ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane?
The InChIKey is VXYUJMXKELLCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2.C9H11ClN2O2.C7H16O4/c1-2-17-11(16)9-6-8(7-13-10(9)12)15-5-3-4-14-15;1-2-14-9(13)7-3-6(4-11)5-12-8(7)10;1-8-6(9-2)5-7(10-3)11-4/h3-7H,2H2,1H3;3,5H,2,4,11H2,1H3;6-7H,5H2,1-4H3.
What are the key properties of ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane?
ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane has a molecular weight of 630.53 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-2-chloropyridine-3-carboxylate;ethyl 2-chloro-5-pyrazol-1-ylpyridine-3-carboxylate;1,1,3,3-tetramethoxypropane is sourced from PubChem (CID 161430684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).