1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea

C20H20ClFN4O — CID 155548242

IUPAC1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H20ClFN4O/c1-20(2,3)17-12-18(26(25-17)16-10-6-14(22)7-11-16)24-19(27)23-15-8-4-13(21)5-9-15/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyIXUTVZSEBCAOOT-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.61
Rot. Bonds3

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

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 155548242) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID155548242
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H20ClFN4O/c1-20(2,3)17-12-18(26(25-17)16-10-6-14(22)7-11-16)24-19(27)23-15-8-4-13(21)5-9-15/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyIXUTVZSEBCAOOT-UHFFFAOYSA-N
XLogP5.61
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 155548242) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is IXUTVZSEBCAOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-20(2,3)17-12-18(26(25-17)16-10-6-14(22)7-11-16)24-19(27)23-15-8-4-13(21)5-9-15/h4-12H,1-3H3,(H2,23,24,27).
What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 386.86 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 155548242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).