5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide

C19H25N5O6S2 — CID 55815601

IUPAC5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESNC(=O)C1CC(C(=O)N2CCN(S(=O)(=O)C3CCS(=O)(=O)C3)CC2)=NN1c1ccccc1
InChIInChI=1S/C19H25N5O6S2/c20-18(25)17-12-16(21-24(17)14-4-2-1-3-5-14)19(26)22-7-9-23(10-8-22)32(29,30)15-6-11-31(27,28)13-15/h1-5,15,17H,6-13H2,(H2,20,25)
InChIKeySEBFSHSZWFMWRS-UHFFFAOYSA-N
MW483.57 g/mol
LogP-1.23
Rot. Bonds5

About 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide

5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide (PubChem CID 55815601) has the molecular formula C19H25N5O6S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
PubChem CID55815601
Molecular FormulaC19H25N5O6S2
Molecular Weight483.57 g/mol
Exact Mass483.12
IUPAC Name5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESNC(=O)C1CC(C(=O)N2CCN(S(=O)(=O)C3CCS(=O)(=O)C3)CC2)=NN1c1ccccc1
InChIInChI=1S/C19H25N5O6S2/c20-18(25)17-12-16(21-24(17)14-4-2-1-3-5-14)19(26)22-7-9-23(10-8-22)32(29,30)15-6-11-31(27,28)13-15/h1-5,15,17H,6-13H2,(H2,20,25)
InChIKeySEBFSHSZWFMWRS-UHFFFAOYSA-N
XLogP-1.23
TPSA150.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide (CID 55815601) is 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide is NC(=O)C1CC(C(=O)N2CCN(S(=O)(=O)C3CCS(=O)(=O)C3)CC2)=NN1c1ccccc1.
What is the InChIKey of 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is SEBFSHSZWFMWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O6S2/c20-18(25)17-12-16(21-24(17)14-4-2-1-3-5-14)19(26)22-7-9-23(10-8-22)32(29,30)15-6-11-31(27,28)13-15/h1-5,15,17H,6-13H2,(H2,20,25).
What are the key properties of 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 483.57 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 55815601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).