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

C17H21N7OS — CID 122324002

IUPAC1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1nn(-c2ccc(NCCNC(=O)Nc3cccs3)nn2)c(C)c1C
InChIInChI=1S/C17H21N7OS/c1-11-12(2)23-24(13(11)3)15-7-6-14(21-22-15)18-8-9-19-17(25)20-16-5-4-10-26-16/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H2,19,20,25)
InChIKeyVJYFTQIRFMPHGB-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.88
Rot. Bonds6

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

1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 122324002) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
PubChem CID122324002
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1nn(-c2ccc(NCCNC(=O)Nc3cccs3)nn2)c(C)c1C
InChIInChI=1S/C17H21N7OS/c1-11-12(2)23-24(13(11)3)15-7-6-14(21-22-15)18-8-9-19-17(25)20-16-5-4-10-26-16/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H2,19,20,25)
InChIKeyVJYFTQIRFMPHGB-UHFFFAOYSA-N
XLogP2.88
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.88
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

4-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323625
1,3,5-trimethyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrazole-4-carboxamide
CID 122323865
3-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]propanamide
CID 122323629
4-propyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiadiazole-5-carboxamide
CID 122323766
2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122324014
(E)-3-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122323633
2-(difluoromethylsulfanyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323845
3-(dimethylamino)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323826
N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide
CID 122323775
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]acetamide
CID 122323835
2-(2-fluorophenoxy)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]acetamide
CID 122323796
(E)-3-(4-chlorophenyl)-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122323904

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea (CID 122324002) is 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea is Cc1nn(-c2ccc(NCCNC(=O)Nc3cccs3)nn2)c(C)c1C.
What is the InChIKey of 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is VJYFTQIRFMPHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS/c1-11-12(2)23-24(13(11)3)15-7-6-14(21-22-15)18-8-9-19-17(25)20-16-5-4-10-26-16/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H2,19,20,25).
What are the key properties of 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea?
1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 371.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 122324002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).