4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C16H15BrN4 — CID 135617469

IUPAC4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(C(C)C)Nc2[nH]ncc2C1c1ccccc1Br
InChIInChI=1S/C16H15BrN4/c1-9(2)14-15(18-3)13(10-6-4-5-7-12(10)17)11-8-19-21-16(11)20-14/h4-9,13H,1-2H3,(H2,19,20,21)
InChIKeyUCGPRJKIIPTESW-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.52
Rot. Bonds2

About 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617469) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617469
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(C(C)C)Nc2[nH]ncc2C1c1ccccc1Br
InChIInChI=1S/C16H15BrN4/c1-9(2)14-15(18-3)13(10-6-4-5-7-12(10)17)11-8-19-21-16(11)20-14/h4-9,13H,1-2H3,(H2,19,20,21)
InChIKeyUCGPRJKIIPTESW-UHFFFAOYSA-N
XLogP4.52
TPSA45.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617469) is 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(C(C)C)Nc2[nH]ncc2C1c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is UCGPRJKIIPTESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-9(2)14-15(18-3)13(10-6-4-5-7-12(10)17)11-8-19-21-16(11)20-14/h4-9,13H,1-2H3,(H2,19,20,21).
What are the key properties of 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 343.23 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).