ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C22H22N4O2 — CID 17035687

IUPACethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C(C)C)nn2c1C
InChIInChI=1S/C22H22N4O2/c1-5-28-22(27)20-14(4)26-21(24-23-20)18(19(25-26)13(2)3)17-12-8-10-15-9-6-7-11-16(15)17/h6-13H,5H2,1-4H3
InChIKeyNRUMMVFHYMOEJB-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.55
Rot. Bonds4

About ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 17035687) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID17035687
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Nameethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C(C)C)nn2c1C
InChIInChI=1S/C22H22N4O2/c1-5-28-22(27)20-14(4)26-21(24-23-20)18(19(25-26)13(2)3)17-12-8-10-15-9-6-7-11-16(15)17/h6-13H,5H2,1-4H3
InChIKeyNRUMMVFHYMOEJB-UHFFFAOYSA-N
XLogP4.55
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 17035687) is ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2c(-c3cccc4ccccc34)c(C(C)C)nn2c1C.
What is the InChIKey of ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is NRUMMVFHYMOEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-5-28-22(27)20-14(4)26-21(24-23-20)18(19(25-26)13(2)3)17-12-8-10-15-9-6-7-11-16(15)17/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-8-naphthalen-1-yl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 17035687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).