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

C18H18F3N7O2 — CID 122327147

IUPAC1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1ccn(-c2ccc(NCCNC(=O)Nc3ccccc3OC(F)(F)F)nn2)n1
InChIInChI=1S/C18H18F3N7O2/c1-12-8-11-28(27-12)16-7-6-15(25-26-16)22-9-10-23-17(29)24-13-4-2-3-5-14(13)30-18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,25)(H2,23,24,29)
InChIKeyBBLVBTPIQYPRIR-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.10
Rot. Bonds7

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

1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 122327147) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID122327147
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1ccn(-c2ccc(NCCNC(=O)Nc3ccccc3OC(F)(F)F)nn2)n1
InChIInChI=1S/C18H18F3N7O2/c1-12-8-11-28(27-12)16-7-6-15(25-26-16)22-9-10-23-17(29)24-13-4-2-3-5-14(13)30-18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,25)(H2,23,24,29)
InChIKeyBBLVBTPIQYPRIR-UHFFFAOYSA-N
XLogP3.10
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.10
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-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122292701
1-(4-methylphenyl)-3-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654396
1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 122327145
1-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122293561
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenylpropanamide
CID 122327087
1-(2-ethylphenyl)-3-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122292682
4-acetyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122327312
1-(2-ethylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307316
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
3-cyclohexyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]propanamide
CID 122327081
1-(2-fluorophenyl)-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]methanesulfonamide
CID 122327359

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 122327147) is 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is Cc1ccn(-c2ccc(NCCNC(=O)Nc3ccccc3OC(F)(F)F)nn2)n1.
What is the InChIKey of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is BBLVBTPIQYPRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2/c1-12-8-11-28(27-12)16-7-6-15(25-26-16)22-9-10-23-17(29)24-13-4-2-3-5-14(13)30-18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,25)(H2,23,24,29).
What are the key properties of 1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 421.38 g/mol, XLogP of 3.10, 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-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122327147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).