1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea

C24H26ClFN4O3 — CID 70816039

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H26ClFN4O3/c1-23(2,3)21-11-18(30(29-21)17-6-4-5-15(25)9-17)12-27-22(31)28-16-7-8-19(20(26)10-16)24(32)13-33-14-24/h4-11,32H,12-14H2,1-3H3,(H2,27,28,31)
InChIKeyZGUVJOKESRINLD-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.50
Rot. Bonds5

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea (PubChem CID 70816039) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea
PubChem CID70816039
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H26ClFN4O3/c1-23(2,3)21-11-18(30(29-21)17-6-4-5-15(25)9-17)12-27-22(31)28-16-7-8-19(20(26)10-16)24(32)13-33-14-24/h4-11,32H,12-14H2,1-3H3,(H2,27,28,31)
InChIKeyZGUVJOKESRINLD-UHFFFAOYSA-N
XLogP4.50
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea (CID 70816039) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea?
The InChIKey is ZGUVJOKESRINLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-23(2,3)21-11-18(30(29-21)17-6-4-5-15(25)9-17)12-27-22(31)28-16-7-8-19(20(26)10-16)24(32)13-33-14-24/h4-11,32H,12-14H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea has a molecular weight of 472.95 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]urea is sourced from PubChem (CID 70816039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).