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

C12H14N4O3S — CID 47252542

IUPAC1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
SMILESCS(=O)(=O)c1ccc(CNC(=O)Nc2cn[nH]c2)cc1
InChIInChI=1S/C12H14N4O3S/c1-20(18,19)11-4-2-9(3-5-11)6-13-12(17)16-10-7-14-15-8-10/h2-5,7-8H,6H2,1H3,(H,14,15)(H2,13,16,17)
InChIKeyDTQHVFYRFZCGTE-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.13
Rot. Bonds4

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

1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea (PubChem CID 47252542) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
PubChem CID47252542
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
SMILESCS(=O)(=O)c1ccc(CNC(=O)Nc2cn[nH]c2)cc1
InChIInChI=1S/C12H14N4O3S/c1-20(18,19)11-4-2-9(3-5-11)6-13-12(17)16-10-7-14-15-8-10/h2-5,7-8H,6H2,1H3,(H,14,15)(H2,13,16,17)
InChIKeyDTQHVFYRFZCGTE-UHFFFAOYSA-N
XLogP1.13
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47248167
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 47038984
1-[(4-cyclopropylphenyl)methyl]-3-(4-methylsulfonylphenyl)urea
CID 119047504
1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231070
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
4-methylsulfonyl-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532785
1-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47248492
1-[4-(2-methylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223269
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223155
1-[(5-bromothiophen-3-yl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47253712
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea (CID 47252542) is 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea is CS(=O)(=O)c1ccc(CNC(=O)Nc2cn[nH]c2)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea?
The InChIKey is DTQHVFYRFZCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-20(18,19)11-4-2-9(3-5-11)6-13-12(17)16-10-7-14-15-8-10/h2-5,7-8H,6H2,1H3,(H,14,15)(H2,13,16,17).
What are the key properties of 1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea?
1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea has a molecular weight of 294.34 g/mol, XLogP of 1.13, 4 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-4-yl)urea is sourced from PubChem (CID 47252542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).