1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

C15H15F5N4O3 — CID 100720728

IUPAC1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(OC(F)F)n(C)n1
InChIInChI=1S/C15H15F5N4O3/c1-3-26-10-5-4-8(15(18,19)20)6-9(10)21-14(25)22-11-7-12(24(2)23-11)27-13(16)17/h4-7,13H,3H2,1-2H3,(H2,21,22,23,25)
InChIKeyLEFMPKGRLUYONR-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.08
Rot. Bonds6

About 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 100720728) has the molecular formula C15H15F5N4O3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID100720728
Molecular FormulaC15H15F5N4O3
Molecular Weight394.30 g/mol
Exact Mass394.11
IUPAC Name1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(OC(F)F)n(C)n1
InChIInChI=1S/C15H15F5N4O3/c1-3-26-10-5-4-8(15(18,19)20)6-9(10)21-14(25)22-11-7-12(24(2)23-11)27-13(16)17/h4-7,13H,3H2,1-2H3,(H2,21,22,23,25)
InChIKeyLEFMPKGRLUYONR-UHFFFAOYSA-N
XLogP4.08
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2811926
CID 2811926
CID 2810117
CID 2810117
CID 2811727
CID 2811727
CID 16024388
CID 16024388
CID 45821257
CID 45821257
CID 51080223
CID 51080223
CID 162647551
CID 162647551
CID 2544645
CID 2544645
CID 22434469
CID 22434469
CID 17862368
CID 17862368
CID 17862386
CID 17862386
CID 58349748
CID 58349748

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea (CID 100720728) is 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea is CCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(OC(F)F)n(C)n1.
What is the InChIKey of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LEFMPKGRLUYONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N4O3/c1-3-26-10-5-4-8(15(18,19)20)6-9(10)21-14(25)22-11-7-12(24(2)23-11)27-13(16)17/h4-7,13H,3H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?
1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 394.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 100720728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).