1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea

C15H20N4O3S — CID 53498722

IUPAC1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
SMILESCC(Cn1cccn1)NC(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H20N4O3S/c1-12(11-19-9-3-8-17-19)18-15(20)16-10-13-4-6-14(7-5-13)23(2,21)22/h3-9,12H,10-11H2,1-2H3,(H2,16,18,20)
InChIKeyJKBWQMSJPQTOBY-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.17
Rot. Bonds6

About 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea

1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea (PubChem CID 53498722) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
PubChem CID53498722
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
SMILESCC(Cn1cccn1)NC(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H20N4O3S/c1-12(11-19-9-3-8-17-19)18-15(20)16-10-13-4-6-14(7-5-13)23(2,21)22/h3-9,12H,10-11H2,1-2H3,(H2,16,18,20)
InChIKeyJKBWQMSJPQTOBY-UHFFFAOYSA-N
XLogP1.17
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea (CID 53498722) is 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea is CC(Cn1cccn1)NC(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The InChIKey is JKBWQMSJPQTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-12(11-19-9-3-8-17-19)18-15(20)16-10-13-4-6-14(7-5-13)23(2,21)22/h3-9,12H,10-11H2,1-2H3,(H2,16,18,20).
What are the key properties of 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea has a molecular weight of 336.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea is sourced from PubChem (CID 53498722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).