ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C16H14Cl2N4O2 — CID 74538685

IUPACethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(Cl)c(Cl)c3)c(C)nn2c1C
InChIInChI=1S/C16H14Cl2N4O2/c1-4-24-16(23)14-9(3)22-15(20-19-14)13(8(2)21-22)10-5-6-11(17)12(18)7-10/h5-7H,4H2,1-3H3
InChIKeyHNXHXGWVMRHOGT-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.89
Rot. Bonds3

About ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 74538685) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID74538685
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Nameethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3ccc(Cl)c(Cl)c3)c(C)nn2c1C
InChIInChI=1S/C16H14Cl2N4O2/c1-4-24-16(23)14-9(3)22-15(20-19-14)13(8(2)21-22)10-5-6-11(17)12(18)7-10/h5-7H,4H2,1-3H3
InChIKeyHNXHXGWVMRHOGT-UHFFFAOYSA-N
XLogP3.89
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 74538685) is ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2c(-c3ccc(Cl)c(Cl)c3)c(C)nn2c1C.
What is the InChIKey of ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is HNXHXGWVMRHOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c1-4-24-16(23)14-9(3)22-15(20-19-14)13(8(2)21-22)10-5-6-11(17)12(18)7-10/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 365.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 74538685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).