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

C18H15F3N4O3S — CID 135231329

IUPAC1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)13-2-1-3-16(8-13)29(27,28)15-6-4-14(5-7-15)25-17(26)22-9-12-10-23-24-11-12/h1-8,10-11H,9H2,(H,23,24)(H2,22,25,26)
InChIKeyIGQAGWIQUJVVAG-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.58
Rot. Bonds5

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

1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea (PubChem CID 135231329) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
PubChem CID135231329
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)13-2-1-3-16(8-13)29(27,28)15-6-4-14(5-7-15)25-17(26)22-9-12-10-23-24-11-12/h1-8,10-11H,9H2,(H,23,24)(H2,22,25,26)
InChIKeyIGQAGWIQUJVVAG-UHFFFAOYSA-N
XLogP3.58
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea (CID 135231329) is 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
The InChIKey is IGQAGWIQUJVVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c19-18(20,21)13-2-1-3-16(8-13)29(27,28)15-6-4-14(5-7-15)25-17(26)22-9-12-10-23-24-11-12/h1-8,10-11H,9H2,(H,23,24)(H2,22,25,26).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea?
1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea has a molecular weight of 424.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 135231329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).