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

C18H19N3O4S — CID 155536652

IUPAC[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-3-5-14(6-4-12)17-11-18(21(20-17)13(2)22)15-7-9-16(10-8-15)25-26(19,23)24/h3-10,18H,11H2,1-2H3,(H2,19,23,24)
InChIKeyCSXZXOBNKKZQOB-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.27
Rot. Bonds4

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

[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate (PubChem CID 155536652) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
PubChem CID155536652
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-3-5-14(6-4-12)17-11-18(21(20-17)13(2)22)15-7-9-16(10-8-15)25-26(19,23)24/h3-10,18H,11H2,1-2H3,(H2,19,23,24)
InChIKeyCSXZXOBNKKZQOB-UHFFFAOYSA-N
XLogP2.27
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.27
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-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
The IUPAC name of [4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate (CID 155536652) is [4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
The canonical SMILES for [4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate is CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
The InChIKey is CSXZXOBNKKZQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-3-5-14(6-4-12)17-11-18(21(20-17)13(2)22)15-7-9-16(10-8-15)25-26(19,23)24/h3-10,18H,11H2,1-2H3,(H2,19,23,24).
What are the key properties of [4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate has a molecular weight of 373.43 g/mol, XLogP of 2.27, 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-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate is sourced from PubChem (CID 155536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).