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

C17H13F3N4O — CID 153390137

IUPAC1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)12-6-8-13(9-7-12)22-16(25)23-14-10-21-24-15(14)11-4-2-1-3-5-11/h1-10H,(H,21,24)(H2,22,23,25)
InChIKeyMLXINCKBMZXJOO-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.74
Rot. Bonds3

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

1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 153390137) 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-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID153390137
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)12-6-8-13(9-7-12)22-16(25)23-14-10-21-24-15(14)11-4-2-1-3-5-11/h1-10H,(H,21,24)(H2,22,23,25)
InChIKeyMLXINCKBMZXJOO-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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Related Compounds

3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
1,3-dimethyl-5-(3-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581414
1,3-diethyl-5-{3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647068
N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 9954688
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10526645
1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10573963
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trimethyl-phenyl)-urea
CID 10812268
1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10838397
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 11797457
4-(1H-indazol-5-yl)-6-(3-(trifluoromethyl)phenyl)pyrimidin-2(1H)-one
CID 24759580

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 153390137) is 1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MLXINCKBMZXJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)12-6-8-13(9-7-12)22-16(25)23-14-10-21-24-15(14)11-4-2-1-3-5-11/h1-10H,(H,21,24)(H2,22,23,25).
What are the key properties of 1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-phenyl-1H-pyrazol-4-yl)-3-[4-(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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 153390137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).