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

C19H22ClN7O — CID 122293004

IUPAC1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2ccc(-n3nc(C)cc3C)nn2)c(Cl)c1
InChIInChI=1S/C19H22ClN7O/c1-12-4-5-16(15(20)10-12)23-19(28)22-9-8-21-17-6-7-18(25-24-17)27-14(3)11-13(2)26-27/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)(H2,22,23,28)
InChIKeyDELBMCGKFRAKFY-UHFFFAOYSA-N
MW399.89 g/mol
LogP3.47
Rot. Bonds6

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

1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 122293004) has the molecular formula C19H22ClN7O and a molecular weight of 399.89 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
PubChem CID122293004
Molecular FormulaC19H22ClN7O
Molecular Weight399.89 g/mol
Exact Mass399.16
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2ccc(-n3nc(C)cc3C)nn2)c(Cl)c1
InChIInChI=1S/C19H22ClN7O/c1-12-4-5-16(15(20)10-12)23-19(28)22-9-8-21-17-6-7-18(25-24-17)27-14(3)11-13(2)26-27/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)(H2,22,23,28)
InChIKeyDELBMCGKFRAKFY-UHFFFAOYSA-N
XLogP3.47
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122293270
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
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-fluorobenzamide
CID 16654494
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-2-carboxamide
CID 122293129
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]furan-3-carboxamide
CID 122293107
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]-1-methyl-6-oxopyridazine-3-carboxamide
CID 122293045
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122293156
1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]cyclopentane-1-carboxamide
CID 122293069

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea (CID 122293004) is 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea is Cc1ccc(NC(=O)NCCNc2ccc(-n3nc(C)cc3C)nn2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is DELBMCGKFRAKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O/c1-12-4-5-16(15(20)10-12)23-19(28)22-9-8-21-17-6-7-18(25-24-17)27-14(3)11-13(2)26-27/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)(H2,22,23,28).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 399.89 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 122293004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).