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

C18H18Cl2N4O2 — CID 90183203

IUPACtert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCc1nn2c(C)c(C(=O)OC(C)(C)C)nnc2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N4O2/c1-9-14(11-6-7-12(19)13(20)8-11)16-22-21-15(10(2)24(16)23-9)17(25)26-18(3,4)5/h6-8H,1-5H3
InChIKeyZSKHKECXFIDCPJ-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.67
Rot. Bonds2

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

tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 90183203) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID90183203
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Nametert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCc1nn2c(C)c(C(=O)OC(C)(C)C)nnc2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N4O2/c1-9-14(11-6-7-12(19)13(20)8-11)16-22-21-15(10(2)24(16)23-9)17(25)26-18(3,4)5/h6-8H,1-5H3
InChIKeyZSKHKECXFIDCPJ-UHFFFAOYSA-N
XLogP4.67
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 90183203) is tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is Cc1nn2c(C)c(C(=O)OC(C)(C)C)nnc2c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is ZSKHKECXFIDCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c1-9-14(11-6-7-12(19)13(20)8-11)16-22-21-15(10(2)24(16)23-9)17(25)26-18(3,4)5/h6-8H,1-5H3.
What are the key properties of tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 393.27 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3,4-dichlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 90183203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).