1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea

C18H21N7OS — CID 122327145

IUPAC1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCNc2ccc(-n3ccc(C)n3)nn2)c1
InChIInChI=1S/C18H21N7OS/c1-13-8-11-25(24-13)17-7-6-16(22-23-17)19-9-10-20-18(26)21-14-4-3-5-15(12-14)27-2/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)(H2,20,21,26)
InChIKeyIQQDNWDTUNCWBT-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.93
Rot. Bonds7

About 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea

1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 122327145) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID122327145
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCNc2ccc(-n3ccc(C)n3)nn2)c1
InChIInChI=1S/C18H21N7OS/c1-13-8-11-25(24-13)17-7-6-16(22-23-17)19-9-10-20-18(26)21-14-4-3-5-15(12-14)27-2/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)(H2,20,21,26)
InChIKeyIQQDNWDTUNCWBT-UHFFFAOYSA-N
XLogP2.93
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654396
2,2-dimethyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]propanamide
CID 70703293
1-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 56919560
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 47000825
1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122327147
4-acetyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122327312
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 71799952
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenylpropanamide
CID 122327087
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-phenoxypropanamide
CID 122327091
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]indolizine-2-carboxamide
CID 122327290
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-3-carboxamide
CID 122327155
1-(3-chloro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307308

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea (CID 122327145) is 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCCNc2ccc(-n3ccc(C)n3)nn2)c1.
What is the InChIKey of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is IQQDNWDTUNCWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-13-8-11-25(24-13)17-7-6-16(22-23-17)19-9-10-20-18(26)21-14-4-3-5-15(12-14)27-2/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)(H2,20,21,26).
What are the key properties of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea?
1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 383.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 122327145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).