1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea

C24H16F3N5OS — CID 87393735

IUPAC1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea
SMILESCc1c(F)cc(NC(=O)Nc2cccc(-c3nn4ccsc4c3-c3ccncc3)c2)c(F)c1F
InChIInChI=1S/C24H16F3N5OS/c1-13-17(25)12-18(21(27)20(13)26)30-24(33)29-16-4-2-3-15(11-16)22-19(14-5-7-28-8-6-14)23-32(31-22)9-10-34-23/h2-12H,1H3,(H2,29,30,33)
InChIKeyRPEYGYLHHNXJQI-UHFFFAOYSA-N
MW479.49 g/mol
LogP6.49
Rot. Bonds4

About 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea

1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea (PubChem CID 87393735) has the molecular formula C24H16F3N5OS and a molecular weight of 479.49 g/mol. Its IUPAC name is 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea
PubChem CID87393735
Molecular FormulaC24H16F3N5OS
Molecular Weight479.49 g/mol
Exact Mass479.10
IUPAC Name1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea
SMILESCc1c(F)cc(NC(=O)Nc2cccc(-c3nn4ccsc4c3-c3ccncc3)c2)c(F)c1F
InChIInChI=1S/C24H16F3N5OS/c1-13-17(25)12-18(21(27)20(13)26)30-24(33)29-16-4-2-3-15(11-16)22-19(14-5-7-28-8-6-14)23-32(31-22)9-10-34-23/h2-12H,1H3,(H2,29,30,33)
InChIKeyRPEYGYLHHNXJQI-UHFFFAOYSA-N
XLogP6.49
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701116
1-(2-fluorophenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 121033218
1-(3-fluorophenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 121033214
1-(3-chlorophenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 7080345
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenyl)urea
CID 6467653
1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91906819
1-(3,4-difluorophenyl)-3-(5-methyl-2-pyridin-4-ylpyrazol-3-yl)urea
CID 71812408
1-[3-(difluoromethoxy)phenyl]-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 122285767
1-(3,4-difluorophenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860135
1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286135
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(3-methylphenyl)urea;sulfur dioxide
CID 161462862
[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid
CID 67497141

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea?
The IUPAC name of 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea (CID 87393735) is 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea is Cc1c(F)cc(NC(=O)Nc2cccc(-c3nn4ccsc4c3-c3ccncc3)c2)c(F)c1F.
What is the InChIKey of 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea?
The InChIKey is RPEYGYLHHNXJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5OS/c1-13-17(25)12-18(21(27)20(13)26)30-24(33)29-16-4-2-3-15(11-16)22-19(14-5-7-28-8-6-14)23-32(31-22)9-10-34-23/h2-12H,1H3,(H2,29,30,33).
What are the key properties of 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea?
1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea has a molecular weight of 479.49 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea is sourced from PubChem (CID 87393735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).