1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C15H16F3N3O2S — CID 131704455

IUPAC1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCCCS)c2C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)
InChIKeyJVRFSWXFNVLIFF-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.95
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 131704455) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID131704455
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)NCCCS)c2C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)
InChIKeyJVRFSWXFNVLIFF-UHFFFAOYSA-N
XLogP2.95
TPSA56.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 131704455) is 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NCCCS)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JVRFSWXFNVLIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22).
What are the key properties of 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 359.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 131704455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).