1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine

C14H14ClFN4 — CID 171614172

IUPAC1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCC(N(C)C)n1cc(C#Cc2cnc(Cl)cc2F)cn1
InChIInChI=1S/C14H14ClFN4/c1-10(19(2)3)20-9-11(7-18-20)4-5-12-8-17-14(15)6-13(12)16/h6-10H,1-3H3
InChIKeyNOVFHOVPPLLOCO-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.55
Rot. Bonds2

About 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine

1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 171614172) has the molecular formula C14H14ClFN4 and a molecular weight of 292.75 g/mol. Its IUPAC name is 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID171614172
Molecular FormulaC14H14ClFN4
Molecular Weight292.75 g/mol
Exact Mass292.09
IUPAC Name1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCC(N(C)C)n1cc(C#Cc2cnc(Cl)cc2F)cn1
InChIInChI=1S/C14H14ClFN4/c1-10(19(2)3)20-9-11(7-18-20)4-5-12-8-17-14(15)6-13(12)16/h6-10H,1-3H3
InChIKeyNOVFHOVPPLLOCO-UHFFFAOYSA-N
XLogP2.55
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 171614172) is 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine is CC(N(C)C)n1cc(C#Cc2cnc(Cl)cc2F)cn1.
What is the InChIKey of 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is NOVFHOVPPLLOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4/c1-10(19(2)3)20-9-11(7-18-20)4-5-12-8-17-14(15)6-13(12)16/h6-10H,1-3H3.
What are the key properties of 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine?
1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 292.75 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 171614172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).