ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate

C14H12ClN3O3 — CID 86602666

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate
SMILESC#CCOc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C14H12ClN3O3/c1-3-8-21-12-9-11(14(19)20-4-2)18(17-12)13-10(15)6-5-7-16-13/h1,5-7,9H,4,8H2,2H3
InChIKeyGSGHSARZORGULQ-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.11
Rot. Bonds5

About ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate (PubChem CID 86602666) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate
PubChem CID86602666
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate
SMILESC#CCOc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C14H12ClN3O3/c1-3-8-21-12-9-11(14(19)20-4-2)18(17-12)13-10(15)6-5-7-16-13/h1,5-7,9H,4,8H2,2H3
InChIKeyGSGHSARZORGULQ-UHFFFAOYSA-N
XLogP2.11
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate (CID 86602666) is ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate is C#CCOc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate?
The InChIKey is GSGHSARZORGULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-3-8-21-12-9-11(14(19)20-4-2)18(17-12)13-10(15)6-5-7-16-13/h1,5-7,9H,4,8H2,2H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-prop-2-ynoxypyrazole-5-carboxylate is sourced from PubChem (CID 86602666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).