3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline

C19H15BrClN3 — CID 3101627

IUPAC3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline
SMILESCc1ccc2cc(C3CC(c4ccc(Br)cc4)=NN3)c(Cl)nc2c1
InChIInChI=1S/C19H15BrClN3/c1-11-2-3-13-9-15(19(21)22-16(13)8-11)18-10-17(23-24-18)12-4-6-14(20)7-5-12/h2-9,18,24H,10H2,1H3
InChIKeyLQWLMXRCJMTFCE-UHFFFAOYSA-N
MW400.71 g/mol
LogP5.40
Rot. Bonds2

About 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline

3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline (PubChem CID 3101627) has the molecular formula C19H15BrClN3 and a molecular weight of 400.71 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline
PubChem CID3101627
Molecular FormulaC19H15BrClN3
Molecular Weight400.71 g/mol
Exact Mass399.01
IUPAC Name3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline
SMILESCc1ccc2cc(C3CC(c4ccc(Br)cc4)=NN3)c(Cl)nc2c1
InChIInChI=1S/C19H15BrClN3/c1-11-2-3-13-9-15(19(21)22-16(13)8-11)18-10-17(23-24-18)12-4-6-14(20)7-5-12/h2-9,18,24H,10H2,1H3
InChIKeyLQWLMXRCJMTFCE-UHFFFAOYSA-N
XLogP5.40
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.40
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 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline?
The IUPAC name of 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline (CID 3101627) is 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline.
What is the SMILES notation for 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline?
The canonical SMILES for 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline is Cc1ccc2cc(C3CC(c4ccc(Br)cc4)=NN3)c(Cl)nc2c1.
What is the InChIKey of 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline?
The InChIKey is LQWLMXRCJMTFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3/c1-11-2-3-13-9-15(19(21)22-16(13)8-11)18-10-17(23-24-18)12-4-6-14(20)7-5-12/h2-9,18,24H,10H2,1H3.
What are the key properties of 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline?
3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline has a molecular weight of 400.71 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-2-chloro-7-methylquinoline is sourced from PubChem (CID 3101627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).