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

C18H19N3O5S — CID 155547275

IUPAC[4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C18H19N3O5S/c1-12(22)21-18(14-5-9-16(10-6-14)26-27(19,23)24)11-17(20-21)13-3-7-15(25-2)8-4-13/h3-10,18H,11H2,1-2H3,(H2,19,23,24)
InChIKeyRHGAKHPDMOCLCI-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.98
Rot. Bonds5

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

[4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate (PubChem CID 155547275) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
PubChem CID155547275
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name[4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C18H19N3O5S/c1-12(22)21-18(14-5-9-16(10-6-14)26-27(19,23)24)11-17(20-21)13-3-7-15(25-2)8-4-13/h3-10,18H,11H2,1-2H3,(H2,19,23,24)
InChIKeyRHGAKHPDMOCLCI-UHFFFAOYSA-N
XLogP1.98
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
The IUPAC name of [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate (CID 155547275) is [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
The canonical SMILES for [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate is COc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1.
What is the InChIKey of [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
The InChIKey is RHGAKHPDMOCLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12(22)21-18(14-5-9-16(10-6-14)26-27(19,23)24)11-17(20-21)13-3-7-15(25-2)8-4-13/h3-10,18H,11H2,1-2H3,(H2,19,23,24).
What are the key properties of [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate?
[4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate has a molecular weight of 389.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate is sourced from PubChem (CID 155547275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).