1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

C21H21F3N4O — CID 70789191

IUPAC1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21F3N4O/c1-14(2)18-12-19(28(27-18)13-15-7-4-3-5-8-15)26-20(29)25-17-10-6-9-16(11-17)21(22,23)24/h3-12,14H,13H2,1-2H3,(H2,25,26,29)
InChIKeyYGPDZYXOJUDAIU-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.72
Rot. Bonds5

About 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70789191) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID70789191
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21F3N4O/c1-14(2)18-12-19(28(27-18)13-15-7-4-3-5-8-15)26-20(29)25-17-10-6-9-16(11-17)21(22,23)24/h3-12,14H,13H2,1-2H3,(H2,25,26,29)
InChIKeyYGPDZYXOJUDAIU-UHFFFAOYSA-N
XLogP5.72
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 70789191) is 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YGPDZYXOJUDAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-14(2)18-12-19(28(27-18)13-15-7-4-3-5-8-15)26-20(29)25-17-10-6-9-16(11-17)21(22,23)24/h3-12,14H,13H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 402.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70789191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).