methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C17H19N3O3S — CID 50965903

IUPACmethyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(Cc1cc(C#CCO)cs1)C2
InChIInChI=1S/C17H19N3O3S/c1-23-17(22)16-9-14-10-19(5-3-6-20(14)18-16)11-15-8-13(12-24-15)4-2-7-21/h8-9,12,21H,3,5-7,10-11H2,1H3
InChIKeyIKCHMULPFKWOFN-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.48
Rot. Bonds3

About methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50965903) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50965903
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(Cc1cc(C#CCO)cs1)C2
InChIInChI=1S/C17H19N3O3S/c1-23-17(22)16-9-14-10-19(5-3-6-20(14)18-16)11-15-8-13(12-24-15)4-2-7-21/h8-9,12,21H,3,5-7,10-11H2,1H3
InChIKeyIKCHMULPFKWOFN-UHFFFAOYSA-N
XLogP1.48
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50965903) is methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(Cc1cc(C#CCO)cs1)C2.
What is the InChIKey of methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is IKCHMULPFKWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-23-17(22)16-9-14-10-19(5-3-6-20(14)18-16)11-15-8-13(12-24-15)4-2-7-21/h8-9,12,21H,3,5-7,10-11H2,1H3.
What are the key properties of methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50965903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).