ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C20H25ClN4O2 — CID 135609758

IUPACethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(C1CCCCC1)C2
InChIInChI=1S/C20H25ClN4O2/c1-2-27-20(26)17-18(14-8-10-15(21)11-9-14)23-25-13-24(12-22-19(17)25)16-6-4-3-5-7-16/h8-11,16,22H,2-7,12-13H2,1H3
InChIKeyABQBIMNZZBOBJR-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.36
Rot. Bonds4

About ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 135609758) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID135609758
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Nameethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(C1CCCCC1)C2
InChIInChI=1S/C20H25ClN4O2/c1-2-27-20(26)17-18(14-8-10-15(21)11-9-14)23-25-13-24(12-22-19(17)25)16-6-4-3-5-7-16/h8-11,16,22H,2-7,12-13H2,1H3
InChIKeyABQBIMNZZBOBJR-UHFFFAOYSA-N
XLogP4.36
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 135609758) is ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)nn2c1NCN(C1CCCCC1)C2.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is ABQBIMNZZBOBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-2-27-20(26)17-18(14-8-10-15(21)11-9-14)23-25-13-24(12-22-19(17)25)16-6-4-3-5-7-16/h8-11,16,22H,2-7,12-13H2,1H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 388.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-3-cyclohexyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 135609758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).