1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea

C22H22F2N4O3 — CID 177184239

IUPAC1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCCn1nc(-c2ccccc2OC(F)F)ccc1=O
InChIInChI=1S/C22H22F2N4O3/c1-2-15-7-3-5-9-17(15)26-22(30)25-13-14-28-20(29)12-11-18(27-28)16-8-4-6-10-19(16)31-21(23)24/h3-12,21H,2,13-14H2,1H3,(H2,25,26,30)
InChIKeyRNCWZVGNXHECAX-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.90
Rot. Bonds8

About 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea

1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea (PubChem CID 177184239) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea
PubChem CID177184239
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCCn1nc(-c2ccccc2OC(F)F)ccc1=O
InChIInChI=1S/C22H22F2N4O3/c1-2-15-7-3-5-9-17(15)26-22(30)25-13-14-28-20(29)12-11-18(27-28)16-8-4-6-10-19(16)31-21(23)24/h3-12,21H,2,13-14H2,1H3,(H2,25,26,30)
InChIKeyRNCWZVGNXHECAX-UHFFFAOYSA-N
XLogP3.90
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea?
The IUPAC name of 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea (CID 177184239) is 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea.
What is the SMILES notation for 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea?
The canonical SMILES for 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)NCCn1nc(-c2ccccc2OC(F)F)ccc1=O.
What is the InChIKey of 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea?
The InChIKey is RNCWZVGNXHECAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-2-15-7-3-5-9-17(15)26-22(30)25-13-14-28-20(29)12-11-18(27-28)16-8-4-6-10-19(16)31-21(23)24/h3-12,21H,2,13-14H2,1H3,(H2,25,26,30).
What are the key properties of 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea?
1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea has a molecular weight of 428.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(difluoromethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]-3-(2-ethylphenyl)urea is sourced from PubChem (CID 177184239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).