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

C20H17ClN4S — CID 90990158

IUPAC4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
SMILES[C-]#[N+]C1C(CCC)=Nc2n[nH]c(-c3cccs3)c2C1c1ccccc1Cl
InChIInChI=1S/C20H17ClN4S/c1-3-7-14-18(22-2)16(12-8-4-5-9-13(12)21)17-19(15-10-6-11-26-15)24-25-20(17)23-14/h4-6,8-11,16,18H,3,7H2,1H3,(H,24,25)
InChIKeyLAHFUYSTGJLKHJ-UHFFFAOYSA-N
MW380.90 g/mol
LogP6.10
Rot. Bonds4

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

4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 90990158) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
PubChem CID90990158
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
SMILES[C-]#[N+]C1C(CCC)=Nc2n[nH]c(-c3cccs3)c2C1c1ccccc1Cl
InChIInChI=1S/C20H17ClN4S/c1-3-7-14-18(22-2)16(12-8-4-5-9-13(12)21)17-19(15-10-6-11-26-15)24-25-20(17)23-14/h4-6,8-11,16,18H,3,7H2,1H3,(H,24,25)
InChIKeyLAHFUYSTGJLKHJ-UHFFFAOYSA-N
XLogP6.10
TPSA45.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine (CID 90990158) is 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine is [C-]#[N+]C1C(CCC)=Nc2n[nH]c(-c3cccs3)c2C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is LAHFUYSTGJLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S/c1-3-7-14-18(22-2)16(12-8-4-5-9-13(12)21)17-19(15-10-6-11-26-15)24-25-20(17)23-14/h4-6,8-11,16,18H,3,7H2,1H3,(H,24,25).
What are the key properties of 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 380.90 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 90990158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).