1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide

C24H22Cl3N7O — CID 69211393

IUPAC1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide
SMILESCCNC1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4Cl)c(-c4ccccc4Cl)nn23)C1
InChIInChI=1S/C24H22Cl3N7O/c1-3-29-24(22(28)35)11-33(12-24)23-31-13(2)30-21-19(15-9-8-14(25)10-18(15)27)20(32-34(21)23)16-6-4-5-7-17(16)26/h4-10,29H,3,11-12H2,1-2H3,(H2,28,35)
InChIKeyCCUOVJGFNADEAE-UHFFFAOYSA-N
MW530.85 g/mol
LogP4.38
Rot. Bonds6

About 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide

1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide (PubChem CID 69211393) has the molecular formula C24H22Cl3N7O and a molecular weight of 530.85 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide
PubChem CID69211393
Molecular FormulaC24H22Cl3N7O
Molecular Weight530.85 g/mol
Exact Mass529.10
IUPAC Name1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide
SMILESCCNC1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4Cl)c(-c4ccccc4Cl)nn23)C1
InChIInChI=1S/C24H22Cl3N7O/c1-3-29-24(22(28)35)11-33(12-24)23-31-13(2)30-21-19(15-9-8-14(25)10-18(15)27)20(32-34(21)23)16-6-4-5-7-17(16)26/h4-10,29H,3,11-12H2,1-2H3,(H2,28,35)
InChIKeyCCUOVJGFNADEAE-UHFFFAOYSA-N
XLogP4.38
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.85
LogP ≤ 54.38
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-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide?
The IUPAC name of 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide (CID 69211393) is 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide?
The canonical SMILES for 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide is CCNC1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4Cl)c(-c4ccccc4Cl)nn23)C1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide?
The InChIKey is CCUOVJGFNADEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N7O/c1-3-29-24(22(28)35)11-33(12-24)23-31-13(2)30-21-19(15-9-8-14(25)10-18(15)27)20(32-34(21)23)16-6-4-5-7-17(16)26/h4-10,29H,3,11-12H2,1-2H3,(H2,28,35).
What are the key properties of 1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide?
1-[7-(2-chlorophenyl)-8-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide has a molecular weight of 530.85 g/mol, XLogP of 4.38, 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-(2,4-dichlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide is sourced from PubChem (CID 69211393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).