4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C15H15BrN4 — CID 135617510

IUPAC4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(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/h4-6,8,11,13H,3,7H2,1H3,(H2,18,19,20)
InChIKeyZJCAISYGTQTAHE-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.11
Rot. Bonds2

About 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617510) 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-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617510
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(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/h4-6,8,11,13H,3,7H2,1H3,(H2,18,19,20)
InChIKeyZJCAISYGTQTAHE-UHFFFAOYSA-N
XLogP4.11
TPSA45.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.11
H-Bond Donors ≤ 52
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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Related Compounds

4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617513
4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91340366
4-(2-bromophenyl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617469
4-(2-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617470
4-(3-bromophenyl)-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617501
4-(6-chlorocyclohexa-1,3-dien-1-yl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617511
4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617512
6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 135617676
6-(2-aminoethyl)-4-[(5Z)-6-imino-5-methoxyiminocyclohexa-1,3-dien-1-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 136444080
4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 142173611
4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 142860089

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617510) is 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-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-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(CC)Nc2[nH]ncc2C1C1=CC=CCC1Br.
What is the InChIKey of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is ZJCAISYGTQTAHE-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/h4-6,8,11,13H,3,7H2,1H3,(H2,18,19,20).
What are the key properties of 4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 331.22 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 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-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).