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

C20H14ClF3N4 — CID 90796388

IUPAC4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1C1=CC=CC(C(F)(F)F)C1Cl
InChIInChI=1S/C20H14ClF3N4/c1-25-18-15(12-8-5-9-14(16(12)21)20(22,23)24)13-10-26-28-19(13)27-17(18)11-6-3-2-4-7-11/h2-10,14-16,18H,(H,26,28)
InChIKeyQDHRSZVRLDKGBE-UHFFFAOYSA-N
MW402.81 g/mol
LogP5.20
Rot. Bonds2

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

4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 90796388) has the molecular formula C20H14ClF3N4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-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-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID90796388
Molecular FormulaC20H14ClF3N4
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1C1=CC=CC(C(F)(F)F)C1Cl
InChIInChI=1S/C20H14ClF3N4/c1-25-18-15(12-8-5-9-14(16(12)21)20(22,23)24)13-10-26-28-19(13)27-17(18)11-6-3-2-4-7-11/h2-10,14-16,18H,(H,26,28)
InChIKeyQDHRSZVRLDKGBE-UHFFFAOYSA-N
XLogP5.20
TPSA45.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.81
LogP ≤ 55.20
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-phenyl-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-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 90796388) is 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-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-phenyl-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-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(c2ccccc2)=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-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is QDHRSZVRLDKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4/c1-25-18-15(12-8-5-9-14(16(12)21)20(22,23)24)13-10-26-28-19(13)27-17(18)11-6-3-2-4-7-11/h2-10,14-16,18H,(H,26,28).
What are the key properties of 4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 402.81 g/mol, XLogP of 5.20, 2 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-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 90796388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).