2-chloro-4-(1-methylpyrazol-4-yl)quinoline

C13H10ClN3 — CID 171561069

IUPAC2-chloro-4-(1-methylpyrazol-4-yl)quinoline
SMILESCn1cc(-c2cc(Cl)nc3ccccc23)cn1
InChIInChI=1S/C13H10ClN3/c1-17-8-9(7-15-17)11-6-13(14)16-12-5-3-2-4-10(11)12/h2-8H,1H3
InChIKeyKTZWGOFBRWKVRY-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.29
Rot. Bonds1

About 2-chloro-4-(1-methylpyrazol-4-yl)quinoline

2-chloro-4-(1-methylpyrazol-4-yl)quinoline (PubChem CID 171561069) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 2-chloro-4-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name2-chloro-4-(1-methylpyrazol-4-yl)quinoline
PubChem CID171561069
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name2-chloro-4-(1-methylpyrazol-4-yl)quinoline
SMILESCn1cc(-c2cc(Cl)nc3ccccc23)cn1
InChIInChI=1S/C13H10ClN3/c1-17-8-9(7-15-17)11-6-13(14)16-12-5-3-2-4-10(11)12/h2-8H,1H3
InChIKeyKTZWGOFBRWKVRY-UHFFFAOYSA-N
XLogP3.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-4-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 2-chloro-4-(1-methylpyrazol-4-yl)quinoline (CID 171561069) is 2-chloro-4-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 2-chloro-4-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 2-chloro-4-(1-methylpyrazol-4-yl)quinoline is Cn1cc(-c2cc(Cl)nc3ccccc23)cn1.
What is the InChIKey of 2-chloro-4-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is KTZWGOFBRWKVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c1-17-8-9(7-15-17)11-6-13(14)16-12-5-3-2-4-10(11)12/h2-8H,1H3.
What are the key properties of 2-chloro-4-(1-methylpyrazol-4-yl)quinoline?
2-chloro-4-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 243.70 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 171561069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).