N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide

C15H16ClN3O3S — CID 18090721

IUPACN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClN3O3S/c16-13-3-1-11(2-4-13)9-19-14(5-7-17-19)18-15(20)12-6-8-23(21,22)10-12/h1-5,7,12H,6,8-10H2,(H,18,20)
InChIKeyHQCGITGHHIIYCK-UHFFFAOYSA-N
MW353.83 g/mol
LogP1.96
Rot. Bonds4

About N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide

N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 18090721) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID18090721
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClN3O3S/c16-13-3-1-11(2-4-13)9-19-14(5-7-17-19)18-15(20)12-6-8-23(21,22)10-12/h1-5,7,12H,6,8-10H2,(H,18,20)
InChIKeyHQCGITGHHIIYCK-UHFFFAOYSA-N
XLogP1.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide (CID 18090721) is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide is O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HQCGITGHHIIYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c16-13-3-1-11(2-4-13)9-19-14(5-7-17-19)18-15(20)12-6-8-23(21,22)10-12/h1-5,7,12H,6,8-10H2,(H,18,20).
What are the key properties of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide?
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 353.83 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18090721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).