1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea

C23H26ClFN4O2 — CID 70815884

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H26ClFN4O2/c1-23(2,3)21-13-19(29(28-21)18-6-4-5-16(24)11-18)14-26-22(31)27-17-8-7-15(9-10-30)20(25)12-17/h4-8,11-13,30H,9-10,14H2,1-3H3,(H2,26,27,31)
InChIKeyPZMUVMLDTLLBLU-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.82
Rot. Bonds6

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea (PubChem CID 70815884) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea
PubChem CID70815884
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H26ClFN4O2/c1-23(2,3)21-13-19(29(28-21)18-6-4-5-16(24)11-18)14-26-22(31)27-17-8-7-15(9-10-30)20(25)12-17/h4-8,11-13,30H,9-10,14H2,1-3H3,(H2,26,27,31)
InChIKeyPZMUVMLDTLLBLU-UHFFFAOYSA-N
XLogP4.82
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(2-hydroxyethyl)phenyl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea (CID 70815884) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(CCO)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-(2-hydroxyethyl)phenyl]urea?
The InChIKey is PZMUVMLDTLLBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-23(2,3)21-13-19(29(28-21)18-6-4-5-16(24)11-18)14-26-22(31)27-17-8-7-15(9-10-30)20(25)12-17/h4-8,11-13,30H,9-10,14H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethyl)phenyl]urea has a molecular weight of 444.94 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-hydroxyethyl)phenyl]urea is sourced from PubChem (CID 70815884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).