5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile

C10H9ClN6 — CID 5060635

IUPAC5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Cl)nc2)n[nH]c1N
InChIInChI=1S/C10H9ClN6/c11-8-2-1-6(4-14-8)5-15-10-7(3-12)9(13)16-17-10/h1-2,4H,5H2,(H4,13,15,16,17)
InChIKeyAAZVEWBRZZNRGF-UHFFFAOYSA-N
MW248.68 g/mol
LogP1.52
Rot. Bonds3

About 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile

5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 5060635) has the molecular formula C10H9ClN6 and a molecular weight of 248.68 g/mol. Its IUPAC name is 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID5060635
Molecular FormulaC10H9ClN6
Molecular Weight248.68 g/mol
Exact Mass248.06
IUPAC Name5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Cl)nc2)n[nH]c1N
InChIInChI=1S/C10H9ClN6/c11-8-2-1-6(4-14-8)5-15-10-7(3-12)9(13)16-17-10/h1-2,4H,5H2,(H4,13,15,16,17)
InChIKeyAAZVEWBRZZNRGF-UHFFFAOYSA-N
XLogP1.52
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.68
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile (CID 5060635) is 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(NCc2ccc(Cl)nc2)n[nH]c1N.
What is the InChIKey of 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is AAZVEWBRZZNRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6/c11-8-2-1-6(4-14-8)5-15-10-7(3-12)9(13)16-17-10/h1-2,4H,5H2,(H4,13,15,16,17).
What are the key properties of 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile?
5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 248.68 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(6-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 5060635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).