1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

C20H18F3N8O2+ — CID 170599898

IUPAC1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cnn(C)c1-c1ccc(C[n+]2cc(NC(=O)Nc3ccnc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C20H17F3N8O2/c1-12-8-26-30(2)18(12)13-3-4-15(25-9-13)10-31-11-17(33-29-31)28-19(32)27-14-5-6-24-16(7-14)20(21,22)23/h3-9,11H,10H2,1-2H3,(H-,24,27,28,29,32)/p+1
InChIKeyPSMXXQOATQNTCR-UHFFFAOYSA-O
MW459.41 g/mol
LogP3.17
Rot. Bonds5

About 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 170599898) has the molecular formula C20H18F3N8O2+ and a molecular weight of 459.41 g/mol. Its IUPAC name is 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID170599898
Molecular FormulaC20H18F3N8O2+
Molecular Weight459.41 g/mol
Exact Mass459.15
IUPAC Name1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cnn(C)c1-c1ccc(C[n+]2cc(NC(=O)Nc3ccnc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C20H17F3N8O2/c1-12-8-26-30(2)18(12)13-3-4-15(25-9-13)10-31-11-17(33-29-31)28-19(32)27-14-5-6-24-16(7-14)20(21,22)23/h3-9,11H,10H2,1-2H3,(H-,24,27,28,29,32)/p+1
InChIKeyPSMXXQOATQNTCR-UHFFFAOYSA-O
XLogP3.17
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 170599898) is 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is Cc1cnn(C)c1-c1ccc(C[n+]2cc(NC(=O)Nc3ccnc(C(F)(F)F)c3)on2)nc1.
What is the InChIKey of 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is PSMXXQOATQNTCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17F3N8O2/c1-12-8-26-30(2)18(12)13-3-4-15(25-9-13)10-31-11-17(33-29-31)28-19(32)27-14-5-6-24-16(7-14)20(21,22)23/h3-9,11H,10H2,1-2H3,(H-,24,27,28,29,32)/p+1.
What are the key properties of 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 459.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 170599898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).