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

C19H27N3O4S — CID 127027680

IUPACN-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C19H27N3O4S/c1-24-16-10-13(11-17(25-2)18(16)26-3)14-12-15(22-21-14)19(23)20-8-6-4-5-7-9-27/h10-12,27H,4-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyHIUNIEQHYXYXSL-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.32
Rot. Bonds11

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

N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027680) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID127027680
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC NameN-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C19H27N3O4S/c1-24-16-10-13(11-17(25-2)18(16)26-3)14-12-15(22-21-14)19(23)20-8-6-4-5-7-9-27/h10-12,27H,4-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyHIUNIEQHYXYXSL-UHFFFAOYSA-N
XLogP3.32
TPSA85.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 127027680) is N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc(OC)c1OC.
What is the InChIKey of N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is HIUNIEQHYXYXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-24-16-10-13(11-17(25-2)18(16)26-3)14-12-15(22-21-14)19(23)20-8-6-4-5-7-9-27/h10-12,27H,4-9H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).