N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide

C20H19N3O3S — CID 649330

IUPACN-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H19N3O3S/c24-20(21-16-11-12-27(25,26)14-16)18-13-23(17-9-5-2-6-10-17)22-19(18)15-7-3-1-4-8-15/h1-10,13,16H,11-12,14H2,(H,21,24)
InChIKeyGFRBUBCVLANUQN-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.46
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 649330) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide
PubChem CID649330
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H19N3O3S/c24-20(21-16-11-12-27(25,26)14-16)18-13-23(17-9-5-2-6-10-17)22-19(18)15-7-3-1-4-8-15/h1-10,13,16H,11-12,14H2,(H,21,24)
InChIKeyGFRBUBCVLANUQN-UHFFFAOYSA-N
XLogP2.46
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide (CID 649330) is N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is GFRBUBCVLANUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-20(21-16-11-12-27(25,26)14-16)18-13-23(17-9-5-2-6-10-17)22-19(18)15-7-3-1-4-8-15/h1-10,13,16H,11-12,14H2,(H,21,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 649330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).