1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

C27H27N7O3 — CID 46197660

IUPAC1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C27H27N7O3/c1-27(2,3)21-15-22(34(33-21)16-17-7-5-4-6-8-17)30-25(35)29-18-9-11-19(12-10-18)37-20-13-14-28-24-23(20)31-26(36)32-24/h4-15H,16H2,1-3H3,(H2,29,30,35)(H2,28,31,32,36)
InChIKeyXMRFQIBMKVNRGX-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.23
Rot. Bonds6

About 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 46197660) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID46197660
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C27H27N7O3/c1-27(2,3)21-15-22(34(33-21)16-17-7-5-4-6-8-17)30-25(35)29-18-9-11-19(12-10-18)37-20-13-14-28-24-23(20)31-26(36)32-24/h4-15H,16H2,1-3H3,(H2,29,30,35)(H2,28,31,32,36)
InChIKeyXMRFQIBMKVNRGX-UHFFFAOYSA-N
XLogP5.23
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 46197660) is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is XMRFQIBMKVNRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-27(2,3)21-15-22(34(33-21)16-17-7-5-4-6-8-17)30-25(35)29-18-9-11-19(12-10-18)37-20-13-14-28-24-23(20)31-26(36)32-24/h4-15H,16H2,1-3H3,(H2,29,30,35)(H2,28,31,32,36).
What are the key properties of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 497.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 46197660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).