7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline

C16H16ClN3 — CID 162751470

IUPAC7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline
SMILESCC(C)(C)c1ccc2c(-c3cn[nH]c3)cc(Cl)nc2c1
InChIInChI=1S/C16H16ClN3/c1-16(2,3)11-4-5-12-13(10-8-18-19-9-10)7-15(17)20-14(12)6-11/h4-9H,1-3H3,(H,18,19)
InChIKeyHKPIBZFPRWXKBD-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.58
Rot. Bonds1

About 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline

7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline (PubChem CID 162751470) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline.

Molecular Properties

Compound Name7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline
PubChem CID162751470
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline
SMILESCC(C)(C)c1ccc2c(-c3cn[nH]c3)cc(Cl)nc2c1
InChIInChI=1S/C16H16ClN3/c1-16(2,3)11-4-5-12-13(10-8-18-19-9-10)7-15(17)20-14(12)6-11/h4-9H,1-3H3,(H,18,19)
InChIKeyHKPIBZFPRWXKBD-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline?
The IUPAC name of 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline (CID 162751470) is 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline.
What is the SMILES notation for 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline?
The canonical SMILES for 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline is CC(C)(C)c1ccc2c(-c3cn[nH]c3)cc(Cl)nc2c1.
What is the InChIKey of 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline?
The InChIKey is HKPIBZFPRWXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-16(2,3)11-4-5-12-13(10-8-18-19-9-10)7-15(17)20-14(12)6-11/h4-9H,1-3H3,(H,18,19).
What are the key properties of 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline?
7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline has a molecular weight of 285.78 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-chloro-4-(1H-pyrazol-4-yl)quinoline is sourced from PubChem (CID 162751470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).