1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea

C21H21FN8O2 — CID 25099858

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ncn[nH]4)c3)cc2F)cn1
InChIInChI=1S/C21H21FN8O2/c1-21(2,3)30-11-13(10-26-30)27-20(31)28-17-5-4-14(8-16(17)22)32-15-6-7-23-18(9-15)19-24-12-25-29-19/h4-12H,1-3H3,(H,24,25,29)(H2,27,28,31)
InChIKeyWEJNVZHFNKGTOA-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.39
Rot. Bonds5

About 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25099858) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25099858
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ncn[nH]4)c3)cc2F)cn1
InChIInChI=1S/C21H21FN8O2/c1-21(2,3)30-11-13(10-26-30)27-20(31)28-17-5-4-14(8-16(17)22)32-15-6-7-23-18(9-15)19-24-12-25-29-19/h4-12H,1-3H3,(H,24,25,29)(H2,27,28,31)
InChIKeyWEJNVZHFNKGTOA-UHFFFAOYSA-N
XLogP4.39
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[3-Tert-butyl-1-(2,4-difluorophenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
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CID 46197770
1-[4-[(2-Oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 46197872

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25099858) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ncn[nH]4)c3)cc2F)cn1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is WEJNVZHFNKGTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-21(2,3)30-11-13(10-26-30)27-20(31)28-17-5-4-14(8-16(17)22)32-15-6-7-23-18(9-15)19-24-12-25-29-19/h4-12H,1-3H3,(H,24,25,29)(H2,27,28,31).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 436.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-1,2,4-triazol-5-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25099858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).