1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea

C19H20N4O4S — CID 1241123

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H20N4O4S/c1-13-9-11-16(12-10-13)28(26,27)21-19(25)20-17-14(2)22(3)23(18(17)24)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,20,21,25)
InChIKeyHMSLLBOGVWHAAM-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.30
Rot. Bonds4

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea (PubChem CID 1241123) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea
PubChem CID1241123
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H20N4O4S/c1-13-9-11-16(12-10-13)28(26,27)21-19(25)20-17-14(2)22(3)23(18(17)24)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,20,21,25)
InChIKeyHMSLLBOGVWHAAM-UHFFFAOYSA-N
XLogP2.30
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea (CID 1241123) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
The InChIKey is HMSLLBOGVWHAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13-9-11-16(12-10-13)28(26,27)21-19(25)20-17-14(2)22(3)23(18(17)24)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,20,21,25).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea has a molecular weight of 400.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 1241123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).