ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate

C12H12ClN3O2 — CID 141394113

IUPACethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(-c2cccc(Cl)n2)c1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-12(17)6-9-7-14-16(8-9)11-5-3-4-10(13)15-11/h3-5,7-8H,2,6H2,1H3
InChIKeyHXLRTMXHSTUZCP-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.03
Rot. Bonds4

About ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate

ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate (PubChem CID 141394113) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate
PubChem CID141394113
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(-c2cccc(Cl)n2)c1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-12(17)6-9-7-14-16(8-9)11-5-3-4-10(13)15-11/h3-5,7-8H,2,6H2,1H3
InChIKeyHXLRTMXHSTUZCP-UHFFFAOYSA-N
XLogP2.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 3087988
CID 3087988
CID 19839370
CID 19839370
CID 16771295
CID 16771295
CID 141657033
CID 141657033
CID 150718635
CID 150718635
CID 154640368
CID 154640368
CID 154640380
CID 154640380
CID 178790303
CID 178790303
CID 178790412
CID 178790412
CID 178790549
CID 178790549
CID 178790631
CID 178790631
CID 178790665
CID 178790665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate (CID 141394113) is ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate is CCOC(=O)Cc1cnn(-c2cccc(Cl)n2)c1.
What is the InChIKey of ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate?
The InChIKey is HXLRTMXHSTUZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-18-12(17)6-9-7-14-16(8-9)11-5-3-4-10(13)15-11/h3-5,7-8H,2,6H2,1H3.
What are the key properties of ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate?
ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate has a molecular weight of 265.70 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(6-chloro-2-pyridinyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 141394113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).