1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H20F3N5O — CID 43992565

IUPAC1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)17-5-1-2-6-19(17)27-21(31)26-16-9-7-15(8-10-16)18-11-12-20(29-28-18)30-13-3-4-14-30/h1-2,5-12H,3-4,13-14H2,(H2,26,27,31)
InChIKeyDXDDUGHTUCAAHB-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.41
Rot. Bonds4

About 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 43992565) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID43992565
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)17-5-1-2-6-19(17)27-21(31)26-16-9-7-15(8-10-16)18-11-12-20(29-28-18)30-13-3-4-14-30/h1-2,5-12H,3-4,13-14H2,(H2,26,27,31)
InChIKeyDXDDUGHTUCAAHB-UHFFFAOYSA-N
XLogP5.41
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 41089339
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide
CID 41077882
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992587
1-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43991972
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
4-(6-piperidin-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122334838
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
1-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43992316
1-(2,4-dimethylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992699
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670425
2-fluoro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593284

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 43992565) is 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is DXDDUGHTUCAAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)17-5-1-2-6-19(17)27-21(31)26-16-9-7-15(8-10-16)18-11-12-20(29-28-18)30-13-3-4-14-30/h1-2,5-12H,3-4,13-14H2,(H2,26,27,31).
What are the key properties of 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 427.43 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 43992565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).