2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate

C20H21Cl3N4O2 — CID 158309531

IUPAC2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
SMILESCC(Cl)c1ccc(Cl)nc1.CCOC(=O)c1cnn(C(C)c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H14ClN3O2.C7H7Cl2N/c1-3-19-13(18)11-7-16-17(8-11)9(2)10-4-5-12(14)15-6-10;1-5(8)6-2-3-7(9)10-4-6/h4-9H,3H2,1-2H3;2-5H,1H3
InChIKeyGNMVALGLWHHCAA-UHFFFAOYSA-N
MW455.77 g/mol
LogP5.75
Rot. Bonds5

About 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate

2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate (PubChem CID 158309531) has the molecular formula C20H21Cl3N4O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
PubChem CID158309531
Molecular FormulaC20H21Cl3N4O2
Molecular Weight455.77 g/mol
Exact Mass454.07
IUPAC Name2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
SMILESCC(Cl)c1ccc(Cl)nc1.CCOC(=O)c1cnn(C(C)c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H14ClN3O2.C7H7Cl2N/c1-3-19-13(18)11-7-16-17(8-11)9(2)10-4-5-12(14)15-6-10;1-5(8)6-2-3-7(9)10-4-6/h4-9H,3H2,1-2H3;2-5H,1H3
InChIKeyGNMVALGLWHHCAA-UHFFFAOYSA-N
XLogP5.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 140939220
Ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 1-(2-chloro-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 160934301
ethyl 1-(2-chlorophenyl)-5-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-1H-pyrazole-4-carboxylate
CID 28395440
ethyl5-chloro-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 19839464
ethyl 1-(2-chloropyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 81499011
Ethyl 1-(pyridin-4-ylmethyl)pyrazole-4-carboxylate
CID 81504718
Ethyl 1-(pyridin-3-ylmethyl)pyrazole-4-carboxylate
CID 81504729
ethyl 3-chloro-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate
CID 86705824
Ethyl 1-[(6-chloro-3-pyridinyl)methyl]-1H-pyrazole-4-carboxylate
CID 87480143
Ethyl 1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]pyrazole-4-carboxylate
CID 124158996
Ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
CID 129078739
Ethyl 1-[1-(6-chloro-3-pyridinyl)cyclopropyl]pyrazole-4-carboxylate
CID 129096210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate (CID 158309531) is 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate is CC(Cl)c1ccc(Cl)nc1.CCOC(=O)c1cnn(C(C)c2ccc(Cl)nc2)c1.
What is the InChIKey of 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
The InChIKey is GNMVALGLWHHCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2.C7H7Cl2N/c1-3-19-13(18)11-7-16-17(8-11)9(2)10-4-5-12(14)15-6-10;1-5(8)6-2-3-7(9)10-4-6/h4-9H,3H2,1-2H3;2-5H,1H3.
What are the key properties of 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate has a molecular weight of 455.77 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 158309531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).