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

C29H29N7O3 — CID 46900427

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c2)cc1
InChIInChI=1S/C29H29N7O3/c1-17-9-11-20(12-10-17)36-24(16-23(35-36)29(3,4)5)33-28(38)32-19-7-6-8-21(15-19)39-22-13-14-30-26-25(22)31-18(2)27(37)34-26/h6-16H,1-5H3,(H,30,34,37)(H2,32,33,38)
InChIKeyRSCGJRCEEXYOBZ-UHFFFAOYSA-N
MW523.60 g/mol
LogP5.85
Rot. Bonds5

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 46900427) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
PubChem CID46900427
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c2)cc1
InChIInChI=1S/C29H29N7O3/c1-17-9-11-20(12-10-17)36-24(16-23(35-36)29(3,4)5)33-28(38)32-19-7-6-8-21(15-19)39-22-13-14-30-26-25(22)31-18(2)27(37)34-26/h6-16H,1-5H3,(H,30,34,37)(H2,32,33,38)
InChIKeyRSCGJRCEEXYOBZ-UHFFFAOYSA-N
XLogP5.85
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 46900427) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The InChIKey is RSCGJRCEEXYOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-17-9-11-20(12-10-17)36-24(16-23(35-36)29(3,4)5)33-28(38)32-19-7-6-8-21(15-19)39-22-13-14-30-26-25(22)31-18(2)27(37)34-26/h6-16H,1-5H3,(H,30,34,37)(H2,32,33,38).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 523.60 g/mol, XLogP of 5.85, 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-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 46900427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).