ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate

C11H11ClN4O2 — CID 114070657

IUPACethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(N)cc(Cl)n2)c1
InChIInChI=1S/C11H11ClN4O2/c1-2-18-11(17)7-5-14-16(6-7)10-4-8(13)3-9(12)15-10/h3-6H,2H2,1H3,(H2,13,15)
InChIKeyPWXWBWUAHAFGTE-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.68
Rot. Bonds3

About ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate

ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate (PubChem CID 114070657) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
PubChem CID114070657
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Nameethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(N)cc(Cl)n2)c1
InChIInChI=1S/C11H11ClN4O2/c1-2-18-11(17)7-5-14-16(6-7)10-4-8(13)3-9(12)15-10/h3-6H,2H2,1H3,(H2,13,15)
InChIKeyPWXWBWUAHAFGTE-UHFFFAOYSA-N
XLogP1.68
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate (CID 114070657) is ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(N)cc(Cl)n2)c1.
What is the InChIKey of ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate?
The InChIKey is PWXWBWUAHAFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-2-18-11(17)7-5-14-16(6-7)10-4-8(13)3-9(12)15-10/h3-6H,2H2,1H3,(H2,13,15).
What are the key properties of ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate?
ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate has a molecular weight of 266.69 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate is sourced from PubChem (CID 114070657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).