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

C23H27ClFN5O3S — CID 70815843

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H27ClFN5O3S/c1-23(2,3)21-12-19(30(29-21)18-7-5-6-16(24)10-18)14-26-22(31)28-17-9-8-15(20(25)11-17)13-27-34(4,32)33/h5-12,27H,13-14H2,1-4H3,(H2,26,28,31)
InChIKeyHBQKRJFPRVQQEQ-UHFFFAOYSA-N
MW508.02 g/mol
LogP4.33
Rot. Bonds7

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

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea (PubChem CID 70815843) has the molecular formula C23H27ClFN5O3S and a molecular weight of 508.02 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
PubChem CID70815843
Molecular FormulaC23H27ClFN5O3S
Molecular Weight508.02 g/mol
Exact Mass507.15
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H27ClFN5O3S/c1-23(2,3)21-12-19(30(29-21)18-7-5-6-16(24)10-18)14-26-22(31)28-17-9-8-15(20(25)11-17)13-27-34(4,32)33/h5-12,27H,13-14H2,1-4H3,(H2,26,28,31)
InChIKeyHBQKRJFPRVQQEQ-UHFFFAOYSA-N
XLogP4.33
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 54.33
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-(methanesulfonamidomethyl)phenyl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea (CID 70815843) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(CNS(C)(=O)=O)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-(methanesulfonamidomethyl)phenyl]urea?
The InChIKey is HBQKRJFPRVQQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3S/c1-23(2,3)21-12-19(30(29-21)18-7-5-6-16(24)10-18)14-26-22(31)28-17-9-8-15(20(25)11-17)13-27-34(4,32)33/h5-12,27H,13-14H2,1-4H3,(H2,26,28,31).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea has a molecular weight of 508.02 g/mol, XLogP of 4.33, 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-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea is sourced from PubChem (CID 70815843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).