benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate

C23H26N4O3S — CID 127025209

IUPACbenzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate
SMILESO=C(OCc1ccccc1)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C23H26N4O3S/c28-22(21-16-20(26-27-21)19-10-13-24-14-11-19)25-12-6-1-2-7-15-31-23(29)30-17-18-8-4-3-5-9-18/h3-5,8-11,13-14,16H,1-2,6-7,12,15,17H2,(H,25,28)(H,26,27)
InChIKeyGIQUAOTUDJYAFW-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.83
Rot. Bonds11

About benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate

benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate (PubChem CID 127025209) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate.

Molecular Properties

Compound Namebenzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate
PubChem CID127025209
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Namebenzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate
SMILESO=C(OCc1ccccc1)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C23H26N4O3S/c28-22(21-16-20(26-27-21)19-10-13-24-14-11-19)25-12-6-1-2-7-15-31-23(29)30-17-18-8-4-3-5-9-18/h3-5,8-11,13-14,16H,1-2,6-7,12,15,17H2,(H,25,28)(H,26,27)
InChIKeyGIQUAOTUDJYAFW-UHFFFAOYSA-N
XLogP4.83
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
The IUPAC name of benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate (CID 127025209) is benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate.
What is the SMILES notation for benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
The canonical SMILES for benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate is O=C(OCc1ccccc1)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1.
What is the InChIKey of benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
The InChIKey is GIQUAOTUDJYAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-22(21-16-20(26-27-21)19-10-13-24-14-11-19)25-12-6-1-2-7-15-31-23(29)30-17-18-8-4-3-5-9-18/h3-5,8-11,13-14,16H,1-2,6-7,12,15,17H2,(H,25,28)(H,26,27).
What are the key properties of benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate has a molecular weight of 438.55 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate is sourced from PubChem (CID 127025209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).