1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

C17H16F3N7O2 — CID 122292701

IUPAC1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCNc1ccc(-n2cccn2)nn1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)29-13-5-2-1-4-12(13)24-16(28)22-10-9-21-14-6-7-15(26-25-14)27-11-3-8-23-27/h1-8,11H,9-10H2,(H,21,25)(H2,22,24,28)
InChIKeyAVSHAMAYXQIHGT-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.79
Rot. Bonds7

About 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 122292701) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID122292701
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCNc1ccc(-n2cccn2)nn1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)29-13-5-2-1-4-12(13)24-16(28)22-10-9-21-14-6-7-15(26-25-14)27-11-3-8-23-27/h1-8,11H,9-10H2,(H,21,25)(H2,22,24,28)
InChIKeyAVSHAMAYXQIHGT-UHFFFAOYSA-N
XLogP2.79
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.79
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-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122327147
1-(2-ethylphenyl)-3-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122292682
N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-2-(trifluoromethyl)benzamide
CID 16654512
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 47000825
2-ethyl-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]butanamide
CID 16654552
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122293561
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
2-methoxy-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122292649
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290062
1-(2-ethylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307316
2-chloro-4-fluoro-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 16654523
1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 47016115

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 122292701) is 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(NCCNc1ccc(-n2cccn2)nn1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is AVSHAMAYXQIHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2/c18-17(19,20)29-13-5-2-1-4-12(13)24-16(28)22-10-9-21-14-6-7-15(26-25-14)27-11-3-8-23-27/h1-8,11H,9-10H2,(H,21,25)(H2,22,24,28).
What are the key properties of 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 407.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122292701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).