1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea

C16H22N4O3S — CID 3415039

IUPAC1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea
SMILESCCNC(=O)Nc1cc(S(C)(=O)=O)ccc1-c1cnn(C(C)C)c1
InChIInChI=1S/C16H22N4O3S/c1-5-17-16(21)19-15-8-13(24(4,22)23)6-7-14(15)12-9-18-20(10-12)11(2)3/h6-11H,5H2,1-4H3,(H2,17,19,21)
InChIKeyWCPSADAVWLVVCU-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.68
Rot. Bonds5

About 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea

1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea (PubChem CID 3415039) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea
PubChem CID3415039
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea
SMILESCCNC(=O)Nc1cc(S(C)(=O)=O)ccc1-c1cnn(C(C)C)c1
InChIInChI=1S/C16H22N4O3S/c1-5-17-16(21)19-15-8-13(24(4,22)23)6-7-14(15)12-9-18-20(10-12)11(2)3/h6-11H,5H2,1-4H3,(H2,17,19,21)
InChIKeyWCPSADAVWLVVCU-UHFFFAOYSA-N
XLogP2.68
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea (CID 3415039) is 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea is CCNC(=O)Nc1cc(S(C)(=O)=O)ccc1-c1cnn(C(C)C)c1.
What is the InChIKey of 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea?
The InChIKey is WCPSADAVWLVVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-5-17-16(21)19-15-8-13(24(4,22)23)6-7-14(15)12-9-18-20(10-12)11(2)3/h6-11H,5H2,1-4H3,(H2,17,19,21).
What are the key properties of 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea?
1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea has a molecular weight of 350.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 3415039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).