1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea

C16H16F6N4O3 — CID 154837035

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea
SMILESCc1[nH]nc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1C
InChIInChI=1S/C16H16F6N4O3/c1-8-9(2)25-26-13(8)24-14(27)23-10-3-11(28-6-15(17,18)19)5-12(4-10)29-7-16(20,21)22/h3-5H,6-7H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyIIDXOKBETGQBGA-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.55
Rot. Bonds6

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea (PubChem CID 154837035) has the molecular formula C16H16F6N4O3 and a molecular weight of 426.32 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea
PubChem CID154837035
Molecular FormulaC16H16F6N4O3
Molecular Weight426.32 g/mol
Exact Mass426.11
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea
SMILESCc1[nH]nc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1C
InChIInChI=1S/C16H16F6N4O3/c1-8-9(2)25-26-13(8)24-14(27)23-10-3-11(28-6-15(17,18)19)5-12(4-10)29-7-16(20,21)22/h3-5H,6-7H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyIIDXOKBETGQBGA-UHFFFAOYSA-N
XLogP4.55
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.55
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-(4,5-dimethyl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea (CID 154837035) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea is Cc1[nH]nc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1C.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea?
The InChIKey is IIDXOKBETGQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4O3/c1-8-9(2)25-26-13(8)24-14(27)23-10-3-11(28-6-15(17,18)19)5-12(4-10)29-7-16(20,21)22/h3-5H,6-7H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)urea has a molecular weight of 426.32 g/mol, XLogP of 4.55, 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-(4,5-dimethyl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 154837035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).