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

C21H19F3N4O — CID 70789120

IUPAC1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-8-5-9-16(12-15)25-20(29)26-19-13-18(14-6-4-7-14)27-28(19)17-10-2-1-3-11-17/h1-3,5,8-14H,4,6-7H2,(H2,25,26,29)
InChIKeyHWFDNIKGXJLHGC-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.80
Rot. Bonds4

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

1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70789120) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID70789120
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-8-5-9-16(12-15)25-20(29)26-19-13-18(14-6-4-7-14)27-28(19)17-10-2-1-3-11-17/h1-3,5,8-14H,4,6-7H2,(H2,25,26,29)
InChIKeyHWFDNIKGXJLHGC-UHFFFAOYSA-N
XLogP5.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ML297
CID 56642816
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3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
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3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-naphthalen-1-ylurea
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1-(1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
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CID 25174101
1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
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CID 2815275
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 70789120) is 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1.
What is the InChIKey of 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HWFDNIKGXJLHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)15-8-5-9-16(12-15)25-20(29)26-19-13-18(14-6-4-7-14)27-28(19)17-10-2-1-3-11-17/h1-3,5,8-14H,4,6-7H2,(H2,25,26,29).
What are the key properties of 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 400.40 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutyl-1-phenylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70789120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).