4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

C17H16ClN5 — CID 90716807

IUPAC4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(C2CCNC2)=Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C17H16ClN5/c1-19-16-14(11-4-2-3-5-13(11)18)12-9-21-23-17(12)22-15(16)10-6-7-20-8-10/h2-5,9-10,14,16,20H,6-8H2,(H,21,23)
InChIKeyUGTIDBAJTBZZJC-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.18
Rot. Bonds2

About 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 90716807) has the molecular formula C17H16ClN5 and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID90716807
Molecular FormulaC17H16ClN5
Molecular Weight325.80 g/mol
Exact Mass325.11
IUPAC Name4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(C2CCNC2)=Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C17H16ClN5/c1-19-16-14(11-4-2-3-5-13(11)18)12-9-21-23-17(12)22-15(16)10-6-7-20-8-10/h2-5,9-10,14,16,20H,6-8H2,(H,21,23)
InChIKeyUGTIDBAJTBZZJC-UHFFFAOYSA-N
XLogP3.18
TPSA57.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
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-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 90716807) is 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(C2CCNC2)=Nc2[nH]ncc2C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is UGTIDBAJTBZZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5/c1-19-16-14(11-4-2-3-5-13(11)18)12-9-21-23-17(12)22-15(16)10-6-7-20-8-10/h2-5,9-10,14,16,20H,6-8H2,(H,21,23).
What are the key properties of 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 325.80 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-isocyano-6-pyrrolidin-3-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 90716807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).