1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea

C23H22ClN5O — CID 58851249

IUPAC1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C23H22ClN5O/c1-23(2,3)20-14-21(27-22(30)26-17-8-6-16(24)7-9-17)29(28-20)18-10-11-19-15(13-18)5-4-12-25-19/h4-14H,1-3H3,(H2,26,27,30)
InChIKeyFGXIQPZDXUWMQS-UHFFFAOYSA-N
MW419.92 g/mol
LogP6.02
Rot. Bonds3

About 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea (PubChem CID 58851249) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
PubChem CID58851249
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C23H22ClN5O/c1-23(2,3)20-14-21(27-22(30)26-17-8-6-16(24)7-9-17)29(28-20)18-10-11-19-15(13-18)5-4-12-25-19/h4-14H,1-3H3,(H2,26,27,30)
InChIKeyFGXIQPZDXUWMQS-UHFFFAOYSA-N
XLogP6.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294498
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
CID 167087165
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 25066672
3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
benzene;1-[3-tert-butyl-1-[3-(2-oxo-1,3-oxazolidine-3-carbonyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 143177007
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea (CID 58851249) is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
The InChIKey is FGXIQPZDXUWMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-23(2,3)20-14-21(27-22(30)26-17-8-6-16(24)7-9-17)29(28-20)18-10-11-19-15(13-18)5-4-12-25-19/h4-14H,1-3H3,(H2,26,27,30).
What are the key properties of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea has a molecular weight of 419.92 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 58851249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).