ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate

C16H14ClN5O2 — CID 23143452

IUPACethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C16H14ClN5O2/c1-3-24-16(23)12-8-13(11-5-4-10(2)9-18-11)22(21-12)15-7-6-14(17)19-20-15/h4-9H,3H2,1-2H3
InChIKeyJASDDBXAEBSRDE-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.86
Rot. Bonds4

About ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate

ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 23143452) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID23143452
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Nameethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C16H14ClN5O2/c1-3-24-16(23)12-8-13(11-5-4-10(2)9-18-11)22(21-12)15-7-6-14(17)19-20-15/h4-9H,3H2,1-2H3
InChIKeyJASDDBXAEBSRDE-UHFFFAOYSA-N
XLogP2.86
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate (CID 23143452) is ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2ccc(Cl)nn2)n1.
What is the InChIKey of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is JASDDBXAEBSRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-3-24-16(23)12-8-13(11-5-4-10(2)9-18-11)22(21-12)15-7-6-14(17)19-20-15/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate?
ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 23143452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).