1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

C21H19F3N4O — CID 71812795

IUPAC1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)16-7-4-8-17(11-16)25-20(29)26-19-12-18(15-9-10-15)27-28(19)13-14-5-2-1-3-6-14/h1-8,11-12,15H,9-10,13H2,(H2,25,26,29)
InChIKeyLMJZVXHSTCOPTC-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.47
Rot. Bonds5

About 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71812795) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71812795
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)16-7-4-8-17(11-16)25-20(29)26-19-12-18(15-9-10-15)27-28(19)13-14-5-2-1-3-6-14/h1-8,11-12,15H,9-10,13H2,(H2,25,26,29)
InChIKeyLMJZVXHSTCOPTC-UHFFFAOYSA-N
XLogP5.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.47
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-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 71812795) is 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LMJZVXHSTCOPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)16-7-4-8-17(11-16)25-20(29)26-19-12-18(15-9-10-15)27-28(19)13-14-5-2-1-3-6-14/h1-8,11-12,15H,9-10,13H2,(H2,25,26,29).
What are the key properties of 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 400.40 g/mol, XLogP of 5.47, 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-cyclopropylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71812795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).