2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline

C19H16ClN3 — CID 97103748

IUPAC2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline
SMILESCc1cccc2cc(C3=NN[C@H](c4ccccc4)C3)c(Cl)nc12
InChIInChI=1S/C19H16ClN3/c1-12-6-5-9-14-10-15(19(20)21-18(12)14)17-11-16(22-23-17)13-7-3-2-4-8-13/h2-10,16,22H,11H2,1H3/t16-/m0/s1
InChIKeyHOXGWKFPBWQXHP-INIZCTEOSA-N
MW321.81 g/mol
LogP4.64
Rot. Bonds2

About 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline

2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline (PubChem CID 97103748) has the molecular formula C19H16ClN3 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline.

Molecular Properties

Compound Name2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline
PubChem CID97103748
Molecular FormulaC19H16ClN3
Molecular Weight321.81 g/mol
Exact Mass321.10
IUPAC Name2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline
SMILESCc1cccc2cc(C3=NN[C@H](c4ccccc4)C3)c(Cl)nc12
InChIInChI=1S/C19H16ClN3/c1-12-6-5-9-14-10-15(19(20)21-18(12)14)17-11-16(22-23-17)13-7-3-2-4-8-13/h2-10,16,22H,11H2,1H3/t16-/m0/s1
InChIKeyHOXGWKFPBWQXHP-INIZCTEOSA-N
XLogP4.64
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
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-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline?
The IUPAC name of 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline (CID 97103748) is 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline.
What is the SMILES notation for 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline?
The canonical SMILES for 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline is Cc1cccc2cc(C3=NN[C@H](c4ccccc4)C3)c(Cl)nc12.
What is the InChIKey of 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline?
The InChIKey is HOXGWKFPBWQXHP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClN3/c1-12-6-5-9-14-10-15(19(20)21-18(12)14)17-11-16(22-23-17)13-7-3-2-4-8-13/h2-10,16,22H,11H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline?
2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline has a molecular weight of 321.81 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methyl-3-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]quinoline is sourced from PubChem (CID 97103748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).