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

C17H16ClF3N4 — CID 91165708

IUPAC4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(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/h4,6-8,11,13-15H,3,5H2,1H3,(H,23,25)
InChIKeyOUFXFSQJBWVHJX-UHFFFAOYSA-N
MW368.79 g/mol
LogP4.95
Rot. Bonds3

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

4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 91165708) 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-4,5-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-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID91165708
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-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(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/h4,6-8,11,13-15H,3,5H2,1H3,(H,23,25)
InChIKeyOUFXFSQJBWVHJX-UHFFFAOYSA-N
XLogP4.95
TPSA45.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 54.95
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-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,5-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-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 91165708) is 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,5-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-4,5-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-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(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-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is OUFXFSQJBWVHJX-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/h4,6-8,11,13-15H,3,5H2,1H3,(H,23,25).
What are the key properties of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 368.79 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 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-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 91165708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).