propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C17H17ClN4O2 — CID 17228372

IUPACpropan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O2/c1-9(2)24-17(23)15-11(4)22-16(20-19-15)14(10(3)21-22)12-5-7-13(18)8-6-12/h5-9H,1-4H3
InChIKeyZIPKFVYJZZPVMM-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.63
Rot. Bonds3

About propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 17228372) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID17228372
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Namepropan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O2/c1-9(2)24-17(23)15-11(4)22-16(20-19-15)14(10(3)21-22)12-5-7-13(18)8-6-12/h5-9H,1-4H3
InChIKeyZIPKFVYJZZPVMM-UHFFFAOYSA-N
XLogP3.63
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 17228372) is propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is Cc1nn2c(C)c(C(=O)OC(C)C)nnc2c1-c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is ZIPKFVYJZZPVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-9(2)24-17(23)15-11(4)22-16(20-19-15)14(10(3)21-22)12-5-7-13(18)8-6-12/h5-9H,1-4H3.
What are the key properties of propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-(4-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 17228372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).