[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate

C17H17N3O4S — CID 155544165

IUPAC[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C17H17N3O4S/c1-12(21)20-17(11-16(19-20)13-5-3-2-4-6-13)14-7-9-15(10-8-14)24-25(18,22)23/h2-10,17H,11H2,1H3,(H2,18,22,23)
InChIKeyKKGPFVGVXPSBLA-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.97
Rot. Bonds4

About [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate

[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate (PubChem CID 155544165) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate.

Molecular Properties

Compound Name[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate
PubChem CID155544165
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C17H17N3O4S/c1-12(21)20-17(11-16(19-20)13-5-3-2-4-6-13)14-7-9-15(10-8-14)24-25(18,22)23/h2-10,17H,11H2,1H3,(H2,18,22,23)
InChIKeyKKGPFVGVXPSBLA-UHFFFAOYSA-N
XLogP1.97
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate?
The IUPAC name of [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate (CID 155544165) is [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate.
What is the SMILES notation for [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate?
The canonical SMILES for [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate is CC(=O)N1N=C(c2ccccc2)CC1c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate?
The InChIKey is KKGPFVGVXPSBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-12(21)20-17(11-16(19-20)13-5-3-2-4-6-13)14-7-9-15(10-8-14)24-25(18,22)23/h2-10,17H,11H2,1H3,(H2,18,22,23).
What are the key properties of [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate?
[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate has a molecular weight of 359.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)phenyl] sulfamate is sourced from PubChem (CID 155544165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).