methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate

C19H19N5O4S — CID 131990251

IUPACmethyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCCNC(=O)c2cc(-c3cccs3)[nH]n2)nc1
InChIInChI=1S/C19H19N5O4S/c1-28-19(27)12-5-6-13(22-11-12)17(25)20-7-3-8-21-18(26)15-10-14(23-24-15)16-4-2-9-29-16/h2,4-6,9-11H,3,7-8H2,1H3,(H,20,25)(H,21,26)(H,23,24)
InChIKeyBMGVLKNBSGPYNR-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.87
Rot. Bonds8

About methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate

methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate (PubChem CID 131990251) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate
PubChem CID131990251
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Namemethyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCCNC(=O)c2cc(-c3cccs3)[nH]n2)nc1
InChIInChI=1S/C19H19N5O4S/c1-28-19(27)12-5-6-13(22-11-12)17(25)20-7-3-8-21-18(26)15-10-14(23-24-15)16-4-2-9-29-16/h2,4-6,9-11H,3,7-8H2,1H3,(H,20,25)(H,21,26)(H,23,24)
InChIKeyBMGVLKNBSGPYNR-UHFFFAOYSA-N
XLogP1.87
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate with MolForge

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Related Compounds

N-[2-(methylamino)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119499933
N-(2,2-dimethoxyethyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 91895150
N-[3-[(5-chlorofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 131990285
N-[2-(3-methoxyphenoxy)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55740476
N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 131990257
4-methyl-2-oxo-N-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]-1H-pyridine-3-carboxamide
CID 131990240
N-(3-aminobutyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119494825
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 90549959
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 121119294
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 111429721
tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55867182
N-[3-[(5-methylpyridine-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 131990203

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate (CID 131990251) is methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NCCCNC(=O)c2cc(-c3cccs3)[nH]n2)nc1.
What is the InChIKey of methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate?
The InChIKey is BMGVLKNBSGPYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-28-19(27)12-5-6-13(22-11-12)17(25)20-7-3-8-21-18(26)15-10-14(23-24-15)16-4-2-9-29-16/h2,4-6,9-11H,3,7-8H2,1H3,(H,20,25)(H,21,26)(H,23,24).
What are the key properties of methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate?
methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 131990251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).