1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C21H19F3N4O — CID 70789156

IUPAC1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-4-6-16(12-15)25-20(29)26-19-13-17(11-14-9-10-14)27-28(19)18-7-2-1-3-8-18/h1-8,12-14H,9-11H2,(H2,25,26,29)
InChIKeyZIQQHOBPJRQYEL-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.49
Rot. Bonds5

About 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70789156) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID70789156
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-4-6-16(12-15)25-20(29)26-19-13-17(11-14-9-10-14)27-28(19)18-7-2-1-3-8-18/h1-8,12-14H,9-11H2,(H2,25,26,29)
InChIKeyZIQQHOBPJRQYEL-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 70789156) is 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZIQQHOBPJRQYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)15-5-4-6-16(12-15)25-20(29)26-19-13-17(11-14-9-10-14)27-28(19)18-7-2-1-3-8-18/h1-8,12-14H,9-11H2,(H2,25,26,29).
What are the key properties of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 400.40 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70789156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).