1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea

C17H18F6N4O3 — CID 167812027

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
SMILESCCc1cc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)nn1C
InChIInChI=1S/C17H18F6N4O3/c1-3-11-6-14(26-27(11)2)25-15(28)24-10-4-12(29-8-16(18,19)20)7-13(5-10)30-9-17(21,22)23/h4-7H,3,8-9H2,1-2H3,(H2,24,25,26,28)
InChIKeyMQQFALJWJLEXJR-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.51
Rot. Bonds7

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea (PubChem CID 167812027) has the molecular formula C17H18F6N4O3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
PubChem CID167812027
Molecular FormulaC17H18F6N4O3
Molecular Weight440.34 g/mol
Exact Mass440.13
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
SMILESCCc1cc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)nn1C
InChIInChI=1S/C17H18F6N4O3/c1-3-11-6-14(26-27(11)2)25-15(28)24-10-4-12(29-8-16(18,19)20)7-13(5-10)30-9-17(21,22)23/h4-7H,3,8-9H2,1-2H3,(H2,24,25,26,28)
InChIKeyMQQFALJWJLEXJR-UHFFFAOYSA-N
XLogP4.51
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea
CID 154841148
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea
CID 154837038
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17349172
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methoxybenzamide
CID 2328696
1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea
CID 154851873
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
1-[3-chloro-5-(2,2,2-trifluoroethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155225373
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-ethylbenzenesulfonamide
CID 22203492
4-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]benzoic acid
CID 108813242
1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
1-(1,5-dimethylpyrazol-3-yl)-3-(2-ethylphenyl)urea
CID 108813453
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea (CID 167812027) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea is CCc1cc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)nn1C.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
The InChIKey is MQQFALJWJLEXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4O3/c1-3-11-6-14(26-27(11)2)25-15(28)24-10-4-12(29-8-16(18,19)20)7-13(5-10)30-9-17(21,22)23/h4-7H,3,8-9H2,1-2H3,(H2,24,25,26,28).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea has a molecular weight of 440.34 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 167812027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).