2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide

C18H19BN4O — CID 123463943

IUPAC2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
SMILESO=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H19BN4O/c24-18(21-17-12-16(22-23-17)14-5-6-14)11-13-3-7-15(8-4-13)19-9-1-2-10-20-19/h1-4,7-10,12,14,20H,5-6,11H2,(H2,21,22,23,24)
InChIKeyVKFYQLQUQJGLMV-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide

2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide (PubChem CID 123463943) has the molecular formula C18H19BN4O and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
PubChem CID123463943
Molecular FormulaC18H19BN4O
Molecular Weight318.19 g/mol
Exact Mass318.17
IUPAC Name2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
SMILESO=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H19BN4O/c24-18(21-17-12-16(22-23-17)14-5-6-14)11-13-3-7-15(8-4-13)19-9-1-2-10-20-19/h1-4,7-10,12,14,20H,5-6,11H2,(H2,21,22,23,24)
InChIKeyVKFYQLQUQJGLMV-UHFFFAOYSA-N
XLogP1.88
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide (CID 123463943) is 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide is O=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is VKFYQLQUQJGLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN4O/c24-18(21-17-12-16(22-23-17)14-5-6-14)11-13-3-7-15(8-4-13)19-9-1-2-10-20-19/h1-4,7-10,12,14,20H,5-6,11H2,(H2,21,22,23,24).
What are the key properties of 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide?
2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 318.19 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-azaborinin-2-yl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 123463943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).