1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C17H13F3N4O — CID 153390075

IUPAC1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)12-7-4-8-13(9-12)22-16(25)23-14-10-21-24-15(14)11-5-2-1-3-6-11/h1-10H,(H,21,24)(H2,22,23,25)
InChIKeyVGJPAVYTQQPQIB-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.74
Rot. Bonds3

About 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 153390075) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID153390075
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)12-7-4-8-13(9-12)22-16(25)23-14-10-21-24-15(14)11-5-2-1-3-6-11/h1-10H,(H,21,24)(H2,22,23,25)
InChIKeyVGJPAVYTQQPQIB-UHFFFAOYSA-N
XLogP4.74
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 153390075) is 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VGJPAVYTQQPQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)12-7-4-8-13(9-12)22-16(25)23-14-10-21-24-15(14)11-5-2-1-3-6-11/h1-10H,(H,21,24)(H2,22,23,25).
What are the key properties of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 346.31 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 153390075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).