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

C22H23F3N4O2 — CID 41200006

IUPAC1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)16-31-15-20-8-4-18(5-9-20)13-27-21(30)26-12-17-2-6-19(7-3-17)14-29-11-1-10-28-29/h1-11H,12-16H2,(H2,26,27,30)
InChIKeyUDVUCLBMVVFKNG-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.01
Rot. Bonds9

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

1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 41200006) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID41200006
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)16-31-15-20-8-4-18(5-9-20)13-27-21(30)26-12-17-2-6-19(7-3-17)14-29-11-1-10-28-29/h1-11H,12-16H2,(H2,26,27,30)
InChIKeyUDVUCLBMVVFKNG-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 41200006) is 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is O=C(NCc1ccc(COCC(F)(F)F)cc1)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is UDVUCLBMVVFKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c23-22(24,25)16-31-15-20-8-4-18(5-9-20)13-27-21(30)26-12-17-2-6-19(7-3-17)14-29-11-1-10-28-29/h1-11H,12-16H2,(H2,26,27,30).
What are the key properties of 1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-[[4-(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-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 41200006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).