prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate

C19H24N4O3S — CID 127024890

IUPACprop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate
SMILESC=CCOC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H24N4O3S/c1-2-12-26-19(25)27-13-6-4-3-5-9-21-18(24)17-14-16(22-23-17)15-7-10-20-11-8-15/h2,7-8,10-11,14H,1,3-6,9,12-13H2,(H,21,24)(H,22,23)
InChIKeyGSQASSTVDNRHSK-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.82
Rot. Bonds11

About prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate

prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate (PubChem CID 127024890) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate.

Molecular Properties

Compound Nameprop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate
PubChem CID127024890
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Nameprop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate
SMILESC=CCOC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H24N4O3S/c1-2-12-26-19(25)27-13-6-4-3-5-9-21-18(24)17-14-16(22-23-17)15-7-10-20-11-8-15/h2,7-8,10-11,14H,1,3-6,9,12-13H2,(H,21,24)(H,22,23)
InChIKeyGSQASSTVDNRHSK-UHFFFAOYSA-N
XLogP3.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
The IUPAC name of prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate (CID 127024890) is prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate.
What is the SMILES notation for prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
The canonical SMILES for prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate is C=CCOC(=O)SCCCCCCNC(=O)c1cc(-c2ccncc2)n[nH]1.
What is the InChIKey of prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
The InChIKey is GSQASSTVDNRHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-2-12-26-19(25)27-13-6-4-3-5-9-21-18(24)17-14-16(22-23-17)15-7-10-20-11-8-15/h2,7-8,10-11,14H,1,3-6,9,12-13H2,(H,21,24)(H,22,23).
What are the key properties of prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate?
prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate has a molecular weight of 388.49 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]hexylsulfanylformate is sourced from PubChem (CID 127024890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).