1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C28H25N9O2 — CID 69294454

IUPAC1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C28H25N9O2/c1-17(2)37-16-26(27(36-37)18-3-8-24-19(11-18)13-32-35-24)34-28(38)33-21-4-6-22(7-5-21)39-23-9-10-29-25(12-23)20-14-30-31-15-20/h3-17H,1-2H3,(H,30,31)(H,32,35)(H2,33,34,38)
InChIKeySOOXLCWKTSITLA-UHFFFAOYSA-N
MW519.57 g/mol
LogP6.23
Rot. Bonds7

About 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294454) has the molecular formula C28H25N9O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69294454
Molecular FormulaC28H25N9O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C28H25N9O2/c1-17(2)37-16-26(27(36-37)18-3-8-24-19(11-18)13-32-35-24)34-28(38)33-21-4-6-22(7-5-21)39-23-9-10-29-25(12-23)20-14-30-31-15-20/h3-17H,1-2H3,(H,30,31)(H,32,35)(H2,33,34,38)
InChIKeySOOXLCWKTSITLA-UHFFFAOYSA-N
XLogP6.23
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69294454) is 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc3[nH]ncc3c2)n1.
What is the InChIKey of 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is SOOXLCWKTSITLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O2/c1-17(2)37-16-26(27(36-37)18-3-8-24-19(11-18)13-32-35-24)34-28(38)33-21-4-6-22(7-5-21)39-23-9-10-29-25(12-23)20-14-30-31-15-20/h3-17H,1-2H3,(H,30,31)(H,32,35)(H2,33,34,38).
What are the key properties of 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 519.57 g/mol, XLogP of 6.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).