1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea

C15H14F6N4O3 — CID 154840307

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H14F6N4O3/c1-8-2-12(25-24-8)23-13(26)22-9-3-10(27-6-14(16,17)18)5-11(4-9)28-7-15(19,20)21/h2-5H,6-7H2,1H3,(H3,22,23,24,25,26)
InChIKeyFLACOBLQCFURTB-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.24
Rot. Bonds6

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea (PubChem CID 154840307) has the molecular formula C15H14F6N4O3 and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
PubChem CID154840307
Molecular FormulaC15H14F6N4O3
Molecular Weight412.29 g/mol
Exact Mass412.10
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H14F6N4O3/c1-8-2-12(25-24-8)23-13(26)22-9-3-10(27-6-14(16,17)18)5-11(4-9)28-7-15(19,20)21/h2-5H,6-7H2,1H3,(H3,22,23,24,25,26)
InChIKeyFLACOBLQCFURTB-UHFFFAOYSA-N
XLogP4.24
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea (CID 154840307) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea is Cc1cc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n[nH]1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
The InChIKey is FLACOBLQCFURTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N4O3/c1-8-2-12(25-24-8)23-13(26)22-9-3-10(27-6-14(16,17)18)5-11(4-9)28-7-15(19,20)21/h2-5H,6-7H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea has a molecular weight of 412.29 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 154840307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).