1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C27H25N7O3 — CID 46900425

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)n(-c2ccccc2)n1
InChIInChI=1S/C27H25N7O3/c1-27(2,3)21-15-22(34(33-21)18-9-5-4-6-10-18)31-26(36)30-17-8-7-11-19(14-17)37-20-12-13-28-25-24(20)29-16-23(35)32-25/h4-16H,1-3H3,(H,28,32,35)(H2,30,31,36)
InChIKeyKTMFTRSJDBIAFV-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.24
Rot. Bonds5

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 46900425) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
PubChem CID46900425
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)n(-c2ccccc2)n1
InChIInChI=1S/C27H25N7O3/c1-27(2,3)21-15-22(34(33-21)18-9-5-4-6-10-18)31-26(36)30-17-8-7-11-19(14-17)37-20-12-13-28-25-24(20)29-16-23(35)32-25/h4-16H,1-3H3,(H,28,32,35)(H2,30,31,36)
InChIKeyKTMFTRSJDBIAFV-UHFFFAOYSA-N
XLogP5.24
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 46900425) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)cnc34)c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The InChIKey is KTMFTRSJDBIAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-27(2,3)21-15-22(34(33-21)18-9-5-4-6-10-18)31-26(36)30-17-8-7-11-19(14-17)37-20-12-13-28-25-24(20)29-16-23(35)32-25/h4-16H,1-3H3,(H,28,32,35)(H2,30,31,36).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 495.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 46900425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).