1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea

C13H16N4O3S — CID 71892972

IUPAC1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESCS(=O)(=O)c1ccc(CNC(=O)NCc2ccn[nH]2)cc1
InChIInChI=1S/C13H16N4O3S/c1-21(19,20)12-4-2-10(3-5-12)8-14-13(18)15-9-11-6-7-16-17-11/h2-7H,8-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJMKBWQKCGLSZGV-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.81
Rot. Bonds5

About 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea

1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea (PubChem CID 71892972) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea
PubChem CID71892972
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESCS(=O)(=O)c1ccc(CNC(=O)NCc2ccn[nH]2)cc1
InChIInChI=1S/C13H16N4O3S/c1-21(19,20)12-4-2-10(3-5-12)8-14-13(18)15-9-11-6-7-16-17-11/h2-7H,8-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJMKBWQKCGLSZGV-UHFFFAOYSA-N
XLogP0.81
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea (CID 71892972) is 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea is CS(=O)(=O)c1ccc(CNC(=O)NCc2ccn[nH]2)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The InChIKey is JMKBWQKCGLSZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-21(19,20)12-4-2-10(3-5-12)8-14-13(18)15-9-11-6-7-16-17-11/h2-7H,8-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea?
1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea has a molecular weight of 308.36 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)urea is sourced from PubChem (CID 71892972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).