1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide

C28H24N6O3 — CID 118726109

IUPAC1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCn1nccc1-c1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc1
InChIInChI=1S/C28H24N6O3/c1-34-22(13-16-30-34)18-7-11-20(12-8-18)32-27(36)28(14-15-28)26(35)31-19-9-5-17(6-10-19)21-3-2-4-23-24(21)25(29)33-37-23/h2-13,16H,14-15H2,1H3,(H2,29,33)(H,31,35)(H,32,36)
InChIKeyOFTRRJQHHUXPCK-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.83
Rot. Bonds6

About 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide

1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 118726109) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID118726109
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCn1nccc1-c1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc1
InChIInChI=1S/C28H24N6O3/c1-34-22(13-16-30-34)18-7-11-20(12-8-18)32-27(36)28(14-15-28)26(35)31-19-9-5-17(6-10-19)21-3-2-4-23-24(21)25(29)33-37-23/h2-13,16H,14-15H2,1H3,(H2,29,33)(H,31,35)(H,32,36)
InChIKeyOFTRRJQHHUXPCK-UHFFFAOYSA-N
XLogP4.83
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide (CID 118726109) is 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide is Cn1nccc1-c1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc1.
What is the InChIKey of 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is OFTRRJQHHUXPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-34-22(13-16-30-34)18-7-11-20(12-8-18)32-27(36)28(14-15-28)26(35)31-19-9-5-17(6-10-19)21-3-2-4-23-24(21)25(29)33-37-23/h2-13,16H,14-15H2,1H3,(H2,29,33)(H,31,35)(H,32,36).
What are the key properties of 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide?
1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-1-N'-[4-(2-methylpyrazol-3-yl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 118726109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).