1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid

C23H20Cl2N6O2 — CID 69212529

IUPAC1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid
SMILESCCNC1(C(=O)O)CN(c2ncnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1
InChIInChI=1S/C23H20Cl2N6O2/c1-2-28-23(21(32)33)11-30(12-23)22-27-13-26-20-18(14-7-9-15(24)10-8-14)19(29-31(20)22)16-5-3-4-6-17(16)25/h3-10,13,28H,2,11-12H2,1H3,(H,32,33)
InChIKeyVIFAVGSRXLSMHT-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.02
Rot. Bonds6

About 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid

1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid (PubChem CID 69212529) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid
PubChem CID69212529
Molecular FormulaC23H20Cl2N6O2
Molecular Weight483.36 g/mol
Exact Mass482.10
IUPAC Name1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid
SMILESCCNC1(C(=O)O)CN(c2ncnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1
InChIInChI=1S/C23H20Cl2N6O2/c1-2-28-23(21(32)33)11-30(12-23)22-27-13-26-20-18(14-7-9-15(24)10-8-14)19(29-31(20)22)16-5-3-4-6-17(16)25/h3-10,13,28H,2,11-12H2,1H3,(H,32,33)
InChIKeyVIFAVGSRXLSMHT-UHFFFAOYSA-N
XLogP4.02
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
The IUPAC name of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid (CID 69212529) is 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid is CCNC1(C(=O)O)CN(c2ncnc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
The InChIKey is VIFAVGSRXLSMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c1-2-28-23(21(32)33)11-30(12-23)22-27-13-26-20-18(14-7-9-15(24)10-8-14)19(29-31(20)22)16-5-3-4-6-17(16)25/h3-10,13,28H,2,11-12H2,1H3,(H,32,33).
What are the key properties of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid?
1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid has a molecular weight of 483.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 69212529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).