1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide

C23H25N3O3S — CID 89476775

IUPAC1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)C3)nn2-c2ccccc2)c1
InChIInChI=1S/C23H25N3O3S/c1-2-7-17-8-6-9-18(14-17)21-15-22(25-26(21)20-10-4-3-5-11-20)24-23(27)19-12-13-30(28,29)16-19/h3-6,8-11,14-15,19H,2,7,12-13,16H2,1H3,(H,24,25,27)
InChIKeyKLKVBEDNQAMUSH-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.87
Rot. Bonds6

About 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide

1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide (PubChem CID 89476775) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide
PubChem CID89476775
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)C3)nn2-c2ccccc2)c1
InChIInChI=1S/C23H25N3O3S/c1-2-7-17-8-6-9-18(14-17)21-15-22(25-26(21)20-10-4-3-5-11-20)24-23(27)19-12-13-30(28,29)16-19/h3-6,8-11,14-15,19H,2,7,12-13,16H2,1H3,(H,24,25,27)
InChIKeyKLKVBEDNQAMUSH-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide (CID 89476775) is 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide is CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)C3)nn2-c2ccccc2)c1.
What is the InChIKey of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide?
The InChIKey is KLKVBEDNQAMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-7-17-8-6-9-18(14-17)21-15-22(25-26(21)20-10-4-3-5-11-20)24-23(27)19-12-13-30(28,29)16-19/h3-6,8-11,14-15,19H,2,7,12-13,16H2,1H3,(H,24,25,27).
What are the key properties of 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide?
1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiolane-3-carboxamide is sourced from PubChem (CID 89476775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).