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

C23H19FN4O3S — CID 135223157

IUPAC1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESC1=CC=C(C(=C1)C2=CC(=CC=C2)F)S(=O)(=O)C3=CC=C(C=C3)NC(=O)NCC4=CNN=C4
InChIInChI=1S/C23H19FN4O3S/c24-18-5-3-4-17(12-18)21-6-1-2-7-22(21)32(30,31)20-10-8-19(9-11-20)28-23(29)25-13-16-14-26-27-15-16/h1-12,14-15H,13H2,(H,26,27)(H2,25,28,29)
InChIKeyBNBDADCSLLKESV-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.20
Rot. Bonds6

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

1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135223157) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135223157
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESC1=CC=C(C(=C1)C2=CC(=CC=C2)F)S(=O)(=O)C3=CC=C(C=C3)NC(=O)NCC4=CNN=C4
InChIInChI=1S/C23H19FN4O3S/c24-18-5-3-4-17(12-18)21-6-1-2-7-22(21)32(30,31)20-10-8-19(9-11-20)28-23(29)25-13-16-14-26-27-15-16/h1-12,14-15H,13H2,(H,26,27)(H2,25,28,29)
InChIKeyBNBDADCSLLKESV-UHFFFAOYSA-N
XLogP3.20
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity723

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223385
3-(4-{[2-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610305
US11452717, Example 373
CID 135222540
US11452717, Example 380
CID 135223460
US11452717, Example 377
CID 135231149
1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
CID 135231329
1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-3-ylmethyl)urea
CID 66610553
US11452717, Example 599
CID 135222681
3-(4-{[3-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66614230
1-((1H-Pyrazol-4-yl)methyl)-3-(4-((1H-pyrazol-4-yl)sulfonyl)phenyl)urea
CID 135223383
US11452717, Example 537
CID 135223437
US11452717, Example 535
CID 135231099

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135223157) is 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is C1=CC=C(C(=C1)C2=CC(=CC=C2)F)S(=O)(=O)C3=CC=C(C=C3)NC(=O)NCC4=CNN=C4.
What is the InChIKey of 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is BNBDADCSLLKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-18-5-3-4-17(12-18)21-6-1-2-7-22(21)32(30,31)20-10-8-19(9-11-20)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-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 450.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-fluorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135223157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).