4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C17H16ClF3N4 — CID 135617513

IUPAC4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1C1=CC=CC(C(F)(F)F)C1Cl
InChIInChI=1S/C17H16ClF3N4/c1-3-5-12-15(22-2)13(10-8-23-25-16(10)24-12)9-6-4-7-11(14(9)18)17(19,20)21/h4,6-8,11,13-14H,3,5H2,1H3,(H2,23,24,25)
InChIKeyHGJAVMWLTWOYIQ-UHFFFAOYSA-N
MW368.79 g/mol
LogP5.13
Rot. Bonds3

About 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617513) has the molecular formula C17H16ClF3N4 and a molecular weight of 368.79 g/mol. Its IUPAC name is 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617513
Molecular FormulaC17H16ClF3N4
Molecular Weight368.79 g/mol
Exact Mass368.10
IUPAC Name4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1C1=CC=CC(C(F)(F)F)C1Cl
InChIInChI=1S/C17H16ClF3N4/c1-3-5-12-15(22-2)13(10-8-23-25-16(10)24-12)9-6-4-7-11(14(9)18)17(19,20)21/h4,6-8,11,13-14H,3,5H2,1H3,(H2,23,24,25)
InChIKeyHGJAVMWLTWOYIQ-UHFFFAOYSA-N
XLogP5.13
TPSA45.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.79
LogP ≤ 55.13
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-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91165708
4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617670
4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617510
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
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-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 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) is 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1C1=CC=CC(C(F)(F)F)C1Cl.
What is the InChIKey of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is HGJAVMWLTWOYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4/c1-3-5-12-15(22-2)13(10-8-23-25-16(10)24-12)9-6-4-7-11(14(9)18)17(19,20)21/h4,6-8,11,13-14H,3,5H2,1H3,(H2,23,24,25).
What are the key properties of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 368.79 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).