1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea

C23H28FN5O3S — CID 70816600

IUPAC1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,3)21-13-20(29(28-21)19-7-5-6-17(24)12-19)15-25-22(30)27-18-10-8-16(9-11-18)14-26-33(4,31)32/h5-13,26H,14-15H2,1-4H3,(H2,25,27,30)
InChIKeyZXRKIRZWEQJUOQ-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.68
Rot. Bonds7

About 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea

1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea (PubChem CID 70816600) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
PubChem CID70816600
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,3)21-13-20(29(28-21)19-7-5-6-17(24)12-19)15-25-22(30)27-18-10-8-16(9-11-18)14-26-33(4,31)32/h5-13,26H,14-15H2,1-4H3,(H2,25,27,30)
InChIKeyZXRKIRZWEQJUOQ-UHFFFAOYSA-N
XLogP3.68
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea
CID 70816346
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816617
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
CID 71565792
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2,2-dimethylpropanamide
CID 42732985
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
1-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816455
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162660450
[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid
CID 70816422

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea (CID 70816600) is 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
The InChIKey is ZXRKIRZWEQJUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-23(2,3)21-13-20(29(28-21)19-7-5-6-17(24)12-19)15-25-22(30)27-18-10-8-16(9-11-18)14-26-33(4,31)32/h5-13,26H,14-15H2,1-4H3,(H2,25,27,30).
What are the key properties of 1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea has a molecular weight of 473.57 g/mol, XLogP of 3.68, 7 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-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea is sourced from PubChem (CID 70816600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).