1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H28ClN3O7 — CID 11249539

IUPAC1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESClc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDIQZMBPDLFAJLK-UHFFFAOYSA-N
MW529.98 g/mol
LogP2.69
Rot. Bonds8

About 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11249539) has the molecular formula C26H28ClN3O7 and a molecular weight of 529.98 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11249539
Molecular FormulaC26H28ClN3O7
Molecular Weight529.98 g/mol
Exact Mass529.16
IUPAC Name1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESClc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDIQZMBPDLFAJLK-UHFFFAOYSA-N
XLogP2.69
TPSA161.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11249539) is 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid is Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is DIQZMBPDLFAJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3.C6H8O7/c21-17-8-6-16(7-9-17)20-18-10-12-22-13-11-19(18)24(23-20)14-15-4-2-1-3-5-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,22H,10-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 529.98 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11249539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).