1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C10H15F3N4O2 — CID 86831465

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCn1cc(CNC(=O)NCCOCC(F)(F)F)cn1
InChIInChI=1S/C10H15F3N4O2/c1-17-6-8(5-16-17)4-15-9(18)14-2-3-19-7-10(11,12)13/h5-6H,2-4,7H2,1H3,(H2,14,15,18)
InChIKeyAPDTYKGCSZPHON-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.80
Rot. Bonds6

About 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 86831465) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID86831465
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCn1cc(CNC(=O)NCCOCC(F)(F)F)cn1
InChIInChI=1S/C10H15F3N4O2/c1-17-6-8(5-16-17)4-15-9(18)14-2-3-19-7-10(11,12)13/h5-6H,2-4,7H2,1H3,(H2,14,15,18)
InChIKeyAPDTYKGCSZPHON-UHFFFAOYSA-N
XLogP0.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-Difluoroethyl)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 100725546
N-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
CID 100729024
N-methyl-N-[(3-methyloxetan-3-yl)methyl]-N'-[(1-propyl-1H-pyrazol-4-yl)methyl]urea
CID 122559542
Morpholin-4-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526616
N-[[acetyl(methyl)amino]-[4-(trifluoromethyl)pyrazol-1-yl]methyl]acetamide
CID 156867366
1-[2-(1-Methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252684
1-[(1-Methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47376484
3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 53575449
1-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 53607175
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
CID 55110452
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine
CID 55111057
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60956547

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 86831465) is 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is Cn1cc(CNC(=O)NCCOCC(F)(F)F)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is APDTYKGCSZPHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-17-6-8(5-16-17)4-15-9(18)14-2-3-19-7-10(11,12)13/h5-6H,2-4,7H2,1H3,(H2,14,15,18).
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 280.25 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 86831465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).