1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea

C21H27N7O4 — CID 122293270

IUPAC1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCNc2ccc(-n3nc(C)cc3C)nn2)cc(OC)c1OC
InChIInChI=1S/C21H27N7O4/c1-13-10-14(2)28(27-13)19-7-6-18(25-26-19)22-8-9-23-21(29)24-15-11-16(30-3)20(32-5)17(12-15)31-4/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H2,23,24,29)
InChIKeyINUDGTBQSYLQFA-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.54
Rot. Bonds9

About 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 122293270) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID122293270
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCNc2ccc(-n3nc(C)cc3C)nn2)cc(OC)c1OC
InChIInChI=1S/C21H27N7O4/c1-13-10-14(2)28(27-13)19-7-6-18(25-26-19)22-8-9-23-21(29)24-15-11-16(30-3)20(32-5)17(12-15)31-4/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H2,23,24,29)
InChIKeyINUDGTBQSYLQFA-UHFFFAOYSA-N
XLogP2.54
TPSA124.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654464
1-(5-chloro-2-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122292997
1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122293004
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]pyridine-4-carboxamide
CID 122292993
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072680
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-fluorobenzamide
CID 16654494
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 122293045
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]furan-3-carboxamide
CID 122293107
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691
4-cyano-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122293094
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122293156

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 122293270) is 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCNc2ccc(-n3nc(C)cc3C)nn2)cc(OC)c1OC.
What is the InChIKey of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is INUDGTBQSYLQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-13-10-14(2)28(27-13)19-7-6-18(25-26-19)22-8-9-23-21(29)24-15-11-16(30-3)20(32-5)17(12-15)31-4/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H2,23,24,29).
What are the key properties of 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 441.49 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 122293270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).