1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C17H21F3N4O2 — CID 30307185

IUPAC1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O2/c1-23(9-15-8-22-24(2)10-15)16(25)21-7-13-3-5-14(6-4-13)11-26-12-17(18,19)20/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,21,25)
InChIKeyXUYNDBFPMQXRJH-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.84
Rot. Bonds7

About 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 30307185) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID30307185
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O2/c1-23(9-15-8-22-24(2)10-15)16(25)21-7-13-3-5-14(6-4-13)11-26-12-17(18,19)20/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,21,25)
InChIKeyXUYNDBFPMQXRJH-UHFFFAOYSA-N
XLogP2.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

N-[[4-(ethoxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 37358108
1-[(1-Methylpyrazol-4-yl)methyl]-3-[3-(2-propan-2-yloxyethoxymethyl)phenyl]urea
CID 53578762
1-[2-(Dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(ethoxymethyl)phenyl]urea
CID 72010246
(2R)-2-(4-ethylphenyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]morpholine-4-carboxamide
CID 99829614
4-allyl-4-(benzyloxy)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 119063879
4-[2-(4-Benzylphenyl)ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
CID 67966646
N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 130187565
N-[[2-fluoro-4-[2-(4-methylpyrazol-1-yl)ethoxymethyl]phenyl]methyl]propan-1-amine
CID 139324765
[[4-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate
CID 166044415
2-(3,4-difluorophenyl)-N-[2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]morpholine-4-carboxamide
CID 176413191
benzyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-4-yl]but-3-enyl]carbamate
CID 178598169
1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 16582118

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 30307185) is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is CN(Cc1cnn(C)c1)C(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is XUYNDBFPMQXRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-23(9-15-8-22-24(2)10-15)16(25)21-7-13-3-5-14(6-4-13)11-26-12-17(18,19)20/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,21,25).
What are the key properties of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 370.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 30307185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).