N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide

C25H23N7O2 — CID 122293162

IUPACN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(NCCNC(=O)c3ccc4noc(-c5ccccc5)c4c3)nn2)n1
InChIInChI=1S/C25H23N7O2/c1-16-14-17(2)32(30-16)23-11-10-22(28-29-23)26-12-13-27-25(33)19-8-9-21-20(15-19)24(34-31-21)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,26,28)(H,27,33)
InChIKeyOEYVQRYUCSQQDI-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.93
Rot. Bonds7

About N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 122293162) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID122293162
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC NameN-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(NCCNC(=O)c3ccc4noc(-c5ccccc5)c4c3)nn2)n1
InChIInChI=1S/C25H23N7O2/c1-16-14-17(2)32(30-16)23-11-10-22(28-29-23)26-12-13-27-25(33)19-8-9-21-20(15-19)24(34-31-21)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,26,28)(H,27,33)
InChIKeyOEYVQRYUCSQQDI-UHFFFAOYSA-N
XLogP3.93
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3,4-dimethylbenzamide
CID 16654487
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]furan-3-carboxamide
CID 122293107
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyridine-4-carboxamide
CID 122292993
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-fluorobenzamide
CID 16654494
4-cyano-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122293094
3-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1-benzoxazole-5-carboxamide
CID 122327660
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]quinoline-2-carboxamide
CID 122293049
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]quinoxaline-2-carboxamide
CID 122293087
N-(2-methylsulfonylethyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60545395
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122293009
4-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323625

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 122293162) is N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide is Cc1cc(C)n(-c2ccc(NCCNC(=O)c3ccc4noc(-c5ccccc5)c4c3)nn2)n1.
What is the InChIKey of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is OEYVQRYUCSQQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-16-14-17(2)32(30-16)23-11-10-22(28-29-23)26-12-13-27-25(33)19-8-9-21-20(15-19)24(34-31-21)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,26,28)(H,27,33).
What are the key properties of N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 122293162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).