1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide

C24H27N3O2S — CID 89476774

IUPAC1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)C3CCS(=O)CC3)nn2-c2ccccc2)c1
InChIInChI=1S/C24H27N3O2S/c1-2-7-18-8-6-9-20(16-18)22-17-23(26-27(22)21-10-4-3-5-11-21)25-24(28)19-12-14-30(29)15-13-19/h3-6,8-11,16-17,19H,2,7,12-15H2,1H3,(H,25,26,28)
InChIKeyWKOFXTUEKRPBDR-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.59
Rot. Bonds6

About 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide

1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide (PubChem CID 89476774) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
PubChem CID89476774
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide
SMILESCCCc1cccc(-c2cc(NC(=O)C3CCS(=O)CC3)nn2-c2ccccc2)c1
InChIInChI=1S/C24H27N3O2S/c1-2-7-18-8-6-9-20(16-18)22-17-23(26-27(22)21-10-4-3-5-11-21)25-24(28)19-12-14-30(29)15-13-19/h3-6,8-11,16-17,19H,2,7,12-15H2,1H3,(H,25,26,28)
InChIKeyWKOFXTUEKRPBDR-UHFFFAOYSA-N
XLogP4.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
The IUPAC name of 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide (CID 89476774) is 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide.
What is the SMILES notation for 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
The canonical SMILES for 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide is CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)CC3)nn2-c2ccccc2)c1.
What is the InChIKey of 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
The InChIKey is WKOFXTUEKRPBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-2-7-18-8-6-9-20(16-18)22-17-23(26-27(22)21-10-4-3-5-11-21)25-24(28)19-12-14-30(29)15-13-19/h3-6,8-11,16-17,19H,2,7,12-15H2,1H3,(H,25,26,28).
What are the key properties of 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide?
1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]thiane-4-carboxamide is sourced from PubChem (CID 89476774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).