1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea

C24H25FN6OS — CID 151283344

IUPAC1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccncc3)s2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C24H25FN6OS/c1-24(2,3)20-14-21(31(30-20)18-6-4-5-17(25)13-18)28-22(32)29-23-27-15-19(33-23)8-7-16-9-11-26-12-10-16/h4-6,9-15H,7-8H2,1-3H3,(H2,27,28,29,32)
InChIKeyNYWCGWJVLALWOR-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.59
Rot. Bonds6

About 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea (PubChem CID 151283344) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea
PubChem CID151283344
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccncc3)s2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C24H25FN6OS/c1-24(2,3)20-14-21(31(30-20)18-6-4-5-17(25)13-18)28-22(32)29-23-27-15-19(33-23)8-7-16-9-11-26-12-10-16/h4-6,9-15H,7-8H2,1-3H3,(H2,27,28,29,32)
InChIKeyNYWCGWJVLALWOR-UHFFFAOYSA-N
XLogP5.59
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea (CID 151283344) is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccncc3)s2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is NYWCGWJVLALWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-24(2,3)20-14-21(31(30-20)18-6-4-5-17(25)13-18)28-22(32)29-23-27-15-19(33-23)8-7-16-9-11-26-12-10-16/h4-6,9-15H,7-8H2,1-3H3,(H2,27,28,29,32).
What are the key properties of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 464.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 151283344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).