1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea

C15H20N4O3S — CID 72880341

IUPAC1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea
SMILESCc1n[nH]c(C)c1CCNC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H20N4O3S/c1-10-14(11(2)19-18-10)8-9-16-15(20)17-12-4-6-13(7-5-12)23(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyCYMGUSQJSYREEH-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.79
Rot. Bonds5

About 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 72880341) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID72880341
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea
SMILESCc1n[nH]c(C)c1CCNC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H20N4O3S/c1-10-14(11(2)19-18-10)8-9-16-15(20)17-12-4-6-13(7-5-12)23(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyCYMGUSQJSYREEH-UHFFFAOYSA-N
XLogP1.79
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea (CID 72880341) is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea is Cc1n[nH]c(C)c1CCNC(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is CYMGUSQJSYREEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-10-14(11(2)19-18-10)8-9-16-15(20)17-12-4-6-13(7-5-12)23(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea?
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 336.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 72880341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).