4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

C15H15BrN4 — CID 91340366

IUPAC4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(CC)=Nc2[nH]ncc2C1C1=CC=CCC1Br
InChIInChI=1S/C15H15BrN4/c1-3-12-14(17-2)13(9-6-4-5-7-11(9)16)10-8-18-20-15(10)19-12/h4-6,8,11,13-14H,3,7H2,1H3,(H,18,20)
InChIKeyWYELGQFNPGOBCZ-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.93
Rot. Bonds2

About 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 91340366) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID91340366
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(CC)=Nc2[nH]ncc2C1C1=CC=CCC1Br
InChIInChI=1S/C15H15BrN4/c1-3-12-14(17-2)13(9-6-4-5-7-11(9)16)10-8-18-20-15(10)19-12/h4-6,8,11,13-14H,3,7H2,1H3,(H,18,20)
InChIKeyWYELGQFNPGOBCZ-UHFFFAOYSA-N
XLogP3.93
TPSA45.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 91340366) is 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(CC)=Nc2[nH]ncc2C1C1=CC=CCC1Br.
What is the InChIKey of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is WYELGQFNPGOBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c1-3-12-14(17-2)13(9-6-4-5-7-11(9)16)10-8-18-20-15(10)19-12/h4-6,8,11,13-14H,3,7H2,1H3,(H,18,20).
What are the key properties of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 331.22 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 91340366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).