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

C17H13F3N4O2 — CID 2822414

IUPAC1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)26-13-8-6-12(7-9-13)21-16(25)22-15-10-14(23-24-15)11-4-2-1-3-5-11/h1-10H,(H3,21,22,23,24,25)
InChIKeyBWAAQEUNCJOAHH-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.62
Rot. Bonds4

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

1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2822414) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2822414
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)26-13-8-6-12(7-9-13)21-16(25)22-15-10-14(23-24-15)11-4-2-1-3-5-11/h1-10H,(H3,21,22,23,24,25)
InChIKeyBWAAQEUNCJOAHH-UHFFFAOYSA-N
XLogP4.62
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 2822414) is 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is BWAAQEUNCJOAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)26-13-8-6-12(7-9-13)21-16(25)22-15-10-14(23-24-15)11-4-2-1-3-5-11/h1-10H,(H3,21,22,23,24,25).
What are the key properties of 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 362.31 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2822414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).