1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C23H19FN4O3S — CID 135223219

IUPAC1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2-c2ccccc2F)cc1
InChIInChI=1S/C23H19FN4O3S/c24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)32(30,31)18-11-9-17(10-12-18)28-23(29)25-13-16-14-26-27-15-16/h1-12,14-15H,13H2,(H,26,27)(H2,25,28,29)
InChIKeyDCQXNHUWEMKJPT-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135223219) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135223219
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2-c2ccccc2F)cc1
InChIInChI=1S/C23H19FN4O3S/c24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)32(30,31)18-11-9-17(10-12-18)28-23(29)25-13-16-14-26-27-15-16/h1-12,14-15H,13H2,(H,26,27)(H2,25,28,29)
InChIKeyDCQXNHUWEMKJPT-UHFFFAOYSA-N
XLogP4.37
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135223219) is 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2-c2ccccc2F)cc1.
What is the InChIKey of 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is DCQXNHUWEMKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)32(30,31)18-11-9-17(10-12-18)28-23(29)25-13-16-14-26-27-15-16/h1-12,14-15H,13H2,(H,26,27)(H2,25,28,29).
What are the key properties of 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 450.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135223219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).