1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea

C27H27N7O2S — CID 46197111

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Sc3ccnc4[nH]c(=O)[nH]c34)cc2)cc1
InChIInChI=1S/C27H27N7O2S/c1-16-5-9-18(10-6-16)34-22(15-21(33-34)27(2,3)4)30-25(35)29-17-7-11-19(12-8-17)37-20-13-14-28-24-23(20)31-26(36)32-24/h5-15H,1-4H3,(H2,29,30,35)(H2,28,31,32,36)
InChIKeyOLCXLZGUNRVCHE-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.84
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea (PubChem CID 46197111) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea
PubChem CID46197111
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Sc3ccnc4[nH]c(=O)[nH]c34)cc2)cc1
InChIInChI=1S/C27H27N7O2S/c1-16-5-9-18(10-6-16)34-22(15-21(33-34)27(2,3)4)30-25(35)29-17-7-11-19(12-8-17)37-20-13-14-28-24-23(20)31-26(36)32-24/h5-15H,1-4H3,(H2,29,30,35)(H2,28,31,32,36)
InChIKeyOLCXLZGUNRVCHE-UHFFFAOYSA-N
XLogP5.84
TPSA120.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea with MolForge

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198208
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196677
1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 45141107
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[1-(4-methylphenyl)-3-prop-1-en-2-ylpyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 89128476
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198207
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1H-indol-3-yl)phenyl]urea
CID 141145760
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[8-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)ethyl]quinolin-5-yl]urea
CID 90290919
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385344
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CID 10871795

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea (CID 46197111) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Sc3ccnc4[nH]c(=O)[nH]c34)cc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?
The InChIKey is OLCXLZGUNRVCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-16-5-9-18(10-6-16)34-22(15-21(33-34)27(2,3)4)30-25(35)29-17-7-11-19(12-8-17)37-20-13-14-28-24-23(20)31-26(36)32-24/h5-15H,1-4H3,(H2,29,30,35)(H2,28,31,32,36).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 513.63 g/mol, XLogP of 5.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 46197111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).