4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine

C22H25ClN4 — CID 135617496

IUPAC4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine
SMILES[C-]#[N+]C1=C(CCC)Nc2n[nH]c(C3CCCCC3)c2C1c1ccccc1Cl
InChIInChI=1S/C22H25ClN4/c1-3-9-17-21(24-2)18(15-12-7-8-13-16(15)23)19-20(26-27-22(19)25-17)14-10-5-4-6-11-14/h7-8,12-14,18H,3-6,9-11H2,1H3,(H2,25,26,27)
InChIKeyYULQUXAYZCKGMJ-UHFFFAOYSA-N
MW380.92 g/mol
LogP6.60
Rot. Bonds4

About 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine

4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 135617496) has the molecular formula C22H25ClN4 and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine
PubChem CID135617496
Molecular FormulaC22H25ClN4
Molecular Weight380.92 g/mol
Exact Mass380.18
IUPAC Name4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine
SMILES[C-]#[N+]C1=C(CCC)Nc2n[nH]c(C3CCCCC3)c2C1c1ccccc1Cl
InChIInChI=1S/C22H25ClN4/c1-3-9-17-21(24-2)18(15-12-7-8-13-16(15)23)19-20(26-27-22(19)25-17)14-10-5-4-6-11-14/h7-8,12-14,18H,3-6,9-11H2,1H3,(H2,25,26,27)
InChIKeyYULQUXAYZCKGMJ-UHFFFAOYSA-N
XLogP6.60
TPSA45.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.60
H-Bond Donors ≤ 52
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-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine (CID 135617496) is 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine is [C-]#[N+]C1=C(CCC)Nc2n[nH]c(C3CCCCC3)c2C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is YULQUXAYZCKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4/c1-3-9-17-21(24-2)18(15-12-7-8-13-16(15)23)19-20(26-27-22(19)25-17)14-10-5-4-6-11-14/h7-8,12-14,18H,3-6,9-11H2,1H3,(H2,25,26,27).
What are the key properties of 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine?
4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 380.92 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 135617496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).