4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C16H15BrN4 — CID 135617501

IUPAC4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1cccc(Br)c1
InChIInChI=1S/C16H15BrN4/c1-3-5-13-15(18-2)14(10-6-4-7-11(17)8-10)12-9-19-21-16(12)20-13/h4,6-9,14H,3,5H2,1H3,(H2,19,20,21)
InChIKeyRTEDAQFDRDOYTO-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.66
Rot. Bonds3

About 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617501) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617501
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1cccc(Br)c1
InChIInChI=1S/C16H15BrN4/c1-3-5-13-15(18-2)14(10-6-4-7-11(17)8-10)12-9-19-21-16(12)20-13/h4,6-9,14H,3,5H2,1H3,(H2,19,20,21)
InChIKeyRTEDAQFDRDOYTO-UHFFFAOYSA-N
XLogP4.66
TPSA45.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.66
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-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617501) is 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is RTEDAQFDRDOYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-3-5-13-15(18-2)14(10-6-4-7-11(17)8-10)12-9-19-21-16(12)20-13/h4,6-9,14H,3,5H2,1H3,(H2,19,20,21).
What are the key properties of 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 343.23 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).