1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea

C19H18N4O4S — CID 13224091

IUPAC1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea
SMILESCc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N4O4S/c1-13-12-14(2)23(21-13)18(24)15-8-10-17(11-9-15)28(26,27)22-19(25)20-16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,20,22,25)
InChIKeyASBYEUDLNNFQHF-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.70
Rot. Bonds4

About 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea

1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea (PubChem CID 13224091) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea
PubChem CID13224091
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea
SMILESCc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N4O4S/c1-13-12-14(2)23(21-13)18(24)15-8-10-17(11-9-15)28(26,27)22-19(25)20-16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,20,22,25)
InChIKeyASBYEUDLNNFQHF-UHFFFAOYSA-N
XLogP2.70
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
The IUPAC name of 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea (CID 13224091) is 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea.
What is the SMILES notation for 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
The canonical SMILES for 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea is Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
The InChIKey is ASBYEUDLNNFQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-13-12-14(2)23(21-13)18(24)15-8-10-17(11-9-15)28(26,27)22-19(25)20-16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,20,22,25).
What are the key properties of 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea has a molecular weight of 398.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea is sourced from PubChem (CID 13224091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).