3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

C18H25N3O3S — CID 127027679

IUPAC3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1OC
InChIInChI=1S/C18H25N3O3S/c1-23-16-8-7-13(11-17(16)24-2)14-12-15(21-20-14)18(22)19-9-5-3-4-6-10-25/h7-8,11-12,25H,3-6,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyKATIKUFCGSOWFA-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.31
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027679) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127027679
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1OC
InChIInChI=1S/C18H25N3O3S/c1-23-16-8-7-13(11-17(16)24-2)14-12-15(21-20-14)18(22)19-9-5-3-4-6-10-25/h7-8,11-12,25H,3-6,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyKATIKUFCGSOWFA-UHFFFAOYSA-N
XLogP3.31
TPSA76.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
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 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127027679) is 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KATIKUFCGSOWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-23-16-8-7-13(11-17(16)24-2)14-12-15(21-20-14)18(22)19-9-5-3-4-6-10-25/h7-8,11-12,25H,3-6,9-10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).