ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate

C13H14ClN3O3 — CID 88573715

IUPACethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(OC)c(-c2ccc(Cl)nc2)nn1C
InChIInChI=1S/C13H14ClN3O3/c1-4-20-13(18)11-12(19-3)10(16-17(11)2)8-5-6-9(14)15-7-8/h5-7H,4H2,1-3H3
InChIKeyWQYSNFRGECABMX-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.32
Rot. Bonds4

About ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate

ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate (PubChem CID 88573715) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate
PubChem CID88573715
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(OC)c(-c2ccc(Cl)nc2)nn1C
InChIInChI=1S/C13H14ClN3O3/c1-4-20-13(18)11-12(19-3)10(16-17(11)2)8-5-6-9(14)15-7-8/h5-7H,4H2,1-3H3
InChIKeyWQYSNFRGECABMX-UHFFFAOYSA-N
XLogP2.32
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate (CID 88573715) is ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(OC)c(-c2ccc(Cl)nc2)nn1C.
What is the InChIKey of ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
The InChIKey is WQYSNFRGECABMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-4-20-13(18)11-12(19-3)10(16-17(11)2)8-5-6-9(14)15-7-8/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate has a molecular weight of 295.73 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 88573715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).