1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C22H23F3N4O2 — CID 41200024

IUPAC1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)16-31-15-18-8-6-17(7-9-18)12-26-21(30)27-13-19-4-1-2-5-20(19)14-29-11-3-10-28-29/h1-11H,12-16H2,(H2,26,27,30)
InChIKeyHDXNTAMDEJCXPU-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.01
Rot. Bonds9

About 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 41200024) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID41200024
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)16-31-15-18-8-6-17(7-9-18)12-26-21(30)27-13-19-4-1-2-5-20(19)14-29-11-3-10-28-29/h1-11H,12-16H2,(H2,26,27,30)
InChIKeyHDXNTAMDEJCXPU-UHFFFAOYSA-N
XLogP4.01
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(2R,4R,6S)-2-propan-2-yl-6-[4-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide
CID 50974702
[[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
1-benzyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 16582118
3-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 18230828
4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
CID 24599044
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 24612726
1-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 30307185
1-[4-(4-Fluorophenoxy)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 33403037
1-Methyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 33651107
1-[2-(4-Fluorophenoxy)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 36167891
2-(1-phenylpyrazol-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 36597238
1-[(2-Methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 36965215

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 41200024) is 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is O=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is HDXNTAMDEJCXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c23-22(24,25)16-31-15-18-8-6-17(7-9-18)12-26-21(30)27-13-19-4-1-2-5-20(19)14-29-11-3-10-28-29/h1-11H,12-16H2,(H2,26,27,30).
What are the key properties of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 432.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 41200024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).