4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

C16H14ClFN4 — CID 91534610

IUPAC4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(CCC)=Nc2[nH]ncc2C1c1ccc(F)cc1Cl
InChIInChI=1S/C16H14ClFN4/c1-3-4-13-15(19-2)14(11-8-20-22-16(11)21-13)10-6-5-9(18)7-12(10)17/h5-8,14-15H,3-4H2,1H3,(H,20,22)
InChIKeyMWDMROINTFDPCS-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.51
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 91534610) has the molecular formula C16H14ClFN4 and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID91534610
Molecular FormulaC16H14ClFN4
Molecular Weight316.77 g/mol
Exact Mass316.09
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(CCC)=Nc2[nH]ncc2C1c1ccc(F)cc1Cl
InChIInChI=1S/C16H14ClFN4/c1-3-4-13-15(19-2)14(11-8-20-22-16(11)21-13)10-6-5-9(18)7-12(10)17/h5-8,14-15H,3-4H2,1H3,(H,20,22)
InChIKeyMWDMROINTFDPCS-UHFFFAOYSA-N
XLogP4.51
TPSA45.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 91534610) is 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(CCC)=Nc2[nH]ncc2C1c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is MWDMROINTFDPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4/c1-3-4-13-15(19-2)14(11-8-20-22-16(11)21-13)10-6-5-9(18)7-12(10)17/h5-8,14-15H,3-4H2,1H3,(H,20,22).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 316.77 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 91534610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).