1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C25H21F3N4O3S — CID 67976190

IUPAC1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(C(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C25H21F3N4O3S/c1-36(34,35)20-13-7-17(8-14-20)23(22-15-21(31-32-22)16-5-3-2-4-6-16)30-24(33)29-19-11-9-18(10-12-19)25(26,27)28/h2-15,23H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyYYPHKBARBIAYON-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.41
Rot. Bonds6

About 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 67976190) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID67976190
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(C(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C25H21F3N4O3S/c1-36(34,35)20-13-7-17(8-14-20)23(22-15-21(31-32-22)16-5-3-2-4-6-16)30-24(33)29-19-11-9-18(10-12-19)25(26,27)28/h2-15,23H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyYYPHKBARBIAYON-UHFFFAOYSA-N
XLogP5.41
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 67976190) is 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccc(C(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YYPHKBARBIAYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-36(34,35)20-13-7-17(8-14-20)23(22-15-21(31-32-22)16-5-3-2-4-6-16)30-24(33)29-19-11-9-18(10-12-19)25(26,27)28/h2-15,23H,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 514.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)-(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67976190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).