4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole

C16H14N6S — CID 135617646

IUPAC4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1cccc2nsnc12
InChIInChI=1S/C16H14N6S/c1-3-5-11-15(17-2)13(10-8-18-20-16(10)19-11)9-6-4-7-12-14(9)22-23-21-12/h4,6-8,13H,3,5H2,1H3,(H2,18,19,20)
InChIKeyNGZVXQUHMBCOQL-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.90
Rot. Bonds3

About 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole

4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole (PubChem CID 135617646) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole
PubChem CID135617646
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1cccc2nsnc12
InChIInChI=1S/C16H14N6S/c1-3-5-11-15(17-2)13(10-8-18-20-16(10)19-11)9-6-4-7-12-14(9)22-23-21-12/h4,6-8,13H,3,5H2,1H3,(H2,18,19,20)
InChIKeyNGZVXQUHMBCOQL-UHFFFAOYSA-N
XLogP3.90
TPSA70.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole (CID 135617646) is 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole is [C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1cccc2nsnc12.
What is the InChIKey of 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole?
The InChIKey is NGZVXQUHMBCOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-3-5-11-15(17-2)13(10-8-18-20-16(10)19-11)9-6-4-7-12-14(9)22-23-21-12/h4,6-8,13H,3,5H2,1H3,(H2,18,19,20).
What are the key properties of 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole?
4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole has a molecular weight of 322.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 135617646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).