1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea

C25H25FN6O2 — CID 122183097

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Oc2cncc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H25FN6O2/c1-25(2,3)21-13-22(32(4)31-21)30-24(33)28-18-6-5-7-19(12-18)34-23-15-27-14-20(29-23)16-8-10-17(26)11-9-16/h5-15H,1-4H3,(H2,28,30,33)
InChIKeyKEVARRJCPHDPOG-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.75
Rot. Bonds5

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea (PubChem CID 122183097) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea
PubChem CID122183097
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Oc2cncc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H25FN6O2/c1-25(2,3)21-13-22(32(4)31-21)30-24(33)28-18-6-5-7-19(12-18)34-23-15-27-14-20(29-23)16-8-10-17(26)11-9-16/h5-15H,1-4H3,(H2,28,30,33)
InChIKeyKEVARRJCPHDPOG-UHFFFAOYSA-N
XLogP5.75
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea (CID 122183097) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Oc2cncc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea?
The InChIKey is KEVARRJCPHDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-25(2,3)21-13-22(32(4)31-21)30-24(33)28-18-6-5-7-19(12-18)34-23-15-27-14-20(29-23)16-8-10-17(26)11-9-16/h5-15H,1-4H3,(H2,28,30,33).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea has a molecular weight of 460.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea is sourced from PubChem (CID 122183097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).