1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea

C23H23F2N5O2 — CID 58851667

IUPAC1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2)n(-c2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C23H23F2N5O2/c1-23(2,3)19-12-20(28-22(32)26-16-10-14(24)9-15(25)11-16)30(29-19)17-5-6-18-13(8-17)4-7-21(31)27-18/h5-6,8-12H,4,7H2,1-3H3,(H,27,31)(H2,26,28,32)
InChIKeyNYLFHKLHKJGDCK-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.98
Rot. Bonds3

About 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea

1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea (PubChem CID 58851667) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
PubChem CID58851667
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2)n(-c2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C23H23F2N5O2/c1-23(2,3)19-12-20(28-22(32)26-16-10-14(24)9-15(25)11-16)30(29-19)17-5-6-18-13(8-17)4-7-21(31)27-18/h5-6,8-12H,4,7H2,1-3H3,(H,27,31)(H2,26,28,32)
InChIKeyNYLFHKLHKJGDCK-UHFFFAOYSA-N
XLogP4.98
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824210
1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-5-yl)pyrazol-5-yl]-3-(3-cyanophenyl)urea
CID 58851361
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[8-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]urea
CID 68823604
1-[3-tert-butyl-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]pyrazol-5-yl]-3-(2,4-difluorophenyl)urea
CID 87332911
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295281
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide
CID 55760969
4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid
CID 122075911
[5-amino-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazol-4-yl] carbamate
CID 71278962
1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851367
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
CID 157062917

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea (CID 58851667) is 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2)n(-c2ccc3c(c2)CCC(=O)N3)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The InChIKey is NYLFHKLHKJGDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-23(2,3)19-12-20(28-22(32)26-16-10-14(24)9-15(25)11-16)30(29-19)17-5-6-18-13(8-17)4-7-21(31)27-18/h5-6,8-12H,4,7H2,1-3H3,(H,27,31)(H2,26,28,32).
What are the key properties of 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea has a molecular weight of 439.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 58851667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).