ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile

C20H23BN4O3 — CID 143656240

IUPACethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
SMILESCC.COc1cc(C2CCCB(C#N)C2)nc2c(-c3coc(C=O)c3)cnn12
InChIInChI=1S/C18H17BN4O3.C2H6/c1-25-17-6-16(12-3-2-4-19(7-12)11-20)22-18-15(8-21-23(17)18)13-5-14(9-24)26-10-13;1-2/h5-6,8-10,12H,2-4,7H2,1H3;1-2H3
InChIKeyFYLJZTFGHCMPKS-UHFFFAOYSA-N
MW378.24 g/mol
LogP4.27
Rot. Bonds4

About ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile

ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile (PubChem CID 143656240) has the molecular formula C20H23BN4O3 and a molecular weight of 378.24 g/mol. Its IUPAC name is ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile.

Molecular Properties

Compound Nameethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
PubChem CID143656240
Molecular FormulaC20H23BN4O3
Molecular Weight378.24 g/mol
Exact Mass378.19
IUPAC Nameethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
SMILESCC.COc1cc(C2CCCB(C#N)C2)nc2c(-c3coc(C=O)c3)cnn12
InChIInChI=1S/C18H17BN4O3.C2H6/c1-25-17-6-16(12-3-2-4-19(7-12)11-20)22-18-15(8-21-23(17)18)13-5-14(9-24)26-10-13;1-2/h5-6,8-10,12H,2-4,7H2,1H3;1-2H3
InChIKeyFYLJZTFGHCMPKS-UHFFFAOYSA-N
XLogP4.27
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methoxy-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl)borinane-1-carbonitrile
CID 143441153
ethane;3-[7-methoxy-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
CID 143440464
ethane;3-[3-(furan-3-yl)-7-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
CID 143656210
3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane
CID 143436633
3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
CID 143441730
methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 161126543
tert-butyl 3-(7-methoxy-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 158161650
3-(1-methylpyrazol-4-yl)-5-[(3R)-3-(propan-2-ylamino)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 24821169
4-cyclohexylfuran-2-carbaldehyde;ethane
CID 142856925
5-[7-amino-5-(1-methylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbonitrile
CID 71199011
3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile
CID 143656304
tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 161488537

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
The IUPAC name of ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile (CID 143656240) is ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile.
What is the SMILES notation for ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
The canonical SMILES for ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile is CC.COc1cc(C2CCCB(C#N)C2)nc2c(-c3coc(C=O)c3)cnn12.
What is the InChIKey of ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
The InChIKey is FYLJZTFGHCMPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN4O3.C2H6/c1-25-17-6-16(12-3-2-4-19(7-12)11-20)22-18-15(8-21-23(17)18)13-5-14(9-24)26-10-13;1-2/h5-6,8-10,12H,2-4,7H2,1H3;1-2H3.
What are the key properties of ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile has a molecular weight of 378.24 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-(5-formylfuran-3-yl)-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile is sourced from PubChem (CID 143656240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).