N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide

C23H25N3O3S — CID 42888253

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide
SMILESCc1cc(NC(=O)CC(c2ccccc2)c2ccccc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H25N3O3S/c1-17-14-22(26(25-17)20-12-13-30(28,29)16-20)24-23(27)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,24,27)
InChIKeyIMAMWAXJWJWEKT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.71
Rot. Bonds6

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide (PubChem CID 42888253) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide
PubChem CID42888253
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide
SMILESCc1cc(NC(=O)CC(c2ccccc2)c2ccccc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H25N3O3S/c1-17-14-22(26(25-17)20-12-13-30(28,29)16-20)24-23(27)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,24,27)
InChIKeyIMAMWAXJWJWEKT-UHFFFAOYSA-N
XLogP3.71
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide (CID 42888253) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide is Cc1cc(NC(=O)CC(c2ccccc2)c2ccccc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide?
The InChIKey is IMAMWAXJWJWEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-17-14-22(26(25-17)20-12-13-30(28,29)16-20)24-23(27)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,24,27).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide has a molecular weight of 423.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 42888253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).