1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C21H18F3N6O2+ — CID 170547105

IUPAC1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2ccc(C[n+]3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)on3)cc2)cn1
InChIInChI=1S/C21H17F3N6O2/c1-29-12-16(10-25-29)15-7-5-14(6-8-15)11-30-13-19(32-28-30)27-20(31)26-18-4-2-3-17(9-18)21(22,23)24/h2-10,12-13H,11H2,1H3,(H-,26,27,28,31)/p+1
InChIKeyQMSAUNZPINTMAL-UHFFFAOYSA-O
MW443.41 g/mol
LogP4.07
Rot. Bonds5

About 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 170547105) has the molecular formula C21H18F3N6O2+ and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID170547105
Molecular FormulaC21H18F3N6O2+
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Name1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2ccc(C[n+]3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)on3)cc2)cn1
InChIInChI=1S/C21H17F3N6O2/c1-29-12-16(10-25-29)15-7-5-14(6-8-15)11-30-13-19(32-28-30)27-20(31)26-18-4-2-3-17(9-18)21(22,23)24/h2-10,12-13H,11H2,1H3,(H-,26,27,28,31)/p+1
InChIKeyQMSAUNZPINTMAL-UHFFFAOYSA-O
XLogP4.07
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599775
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
CID 170547047
1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170546976
1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea
CID 66576509
N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
CID 160935018
4-[(1-methylpyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293574
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
CID 170599898
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N-[2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 155801253

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 170547105) is 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2ccc(C[n+]3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)on3)cc2)cn1.
What is the InChIKey of 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QMSAUNZPINTMAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17F3N6O2/c1-29-12-16(10-25-29)15-7-5-14(6-8-15)11-30-13-19(32-28-30)27-20(31)26-18-4-2-3-17(9-18)21(22,23)24/h2-10,12-13H,11H2,1H3,(H-,26,27,28,31)/p+1.
What are the key properties of 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 443.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 170547105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).