6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate

C20H14N3O2- — CID 153488462

IUPAC6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate
SMILESO=C([O-])c1cc(Cc2ccc(-n3cccn3)cc2)cc2cccnc12
InChIInChI=1S/C20H15N3O2/c24-20(25)18-13-15(12-16-3-1-8-21-19(16)18)11-14-4-6-17(7-5-14)23-10-2-9-22-23/h1-10,12-13H,11H2,(H,24,25)/p-1
InChIKeyXMETXEMVUNOKDP-UHFFFAOYSA-M
MW328.35 g/mol
LogP2.37
Rot. Bonds4

About 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate

6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate (PubChem CID 153488462) has the molecular formula C20H14N3O2- and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate.

Molecular Properties

Compound Name6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate
PubChem CID153488462
Molecular FormulaC20H14N3O2-
Molecular Weight328.35 g/mol
Exact Mass328.11
IUPAC Name6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate
SMILESO=C([O-])c1cc(Cc2ccc(-n3cccn3)cc2)cc2cccnc12
InChIInChI=1S/C20H15N3O2/c24-20(25)18-13-15(12-16-3-1-8-21-19(16)18)11-14-4-6-17(7-5-14)23-10-2-9-22-23/h1-10,12-13H,11H2,(H,24,25)/p-1
InChIKeyXMETXEMVUNOKDP-UHFFFAOYSA-M
XLogP2.37
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-pyrazol-1-ylphenyl)-N-quinolin-8-ylacetamide
CID 47035823
4-pyrazol-1-ylbenzoate
CID 5158283
N-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-sulfonamide
CID 22205174
methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
CID 118468338
N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-6-[(4-pyrazol-1-ylphenyl)methyl]-1,6-naphthyridine-8-carboxamide
CID 162772174
2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
CID 137404588
N-methyl-2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetamide
CID 71970431
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017522
6-chloro-4-[(4-pyrazol-1-ylphenyl)methyl]pyridin-3-ol
CID 125491841
(4-pyrazol-1-ylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623005
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 162482301
2-[2-[(4-pyrazol-1-ylphenyl)methoxy]phenyl]acetamide
CID 75390964

Frequently Asked Questions

What is the IUPAC name of 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate?
The IUPAC name of 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate (CID 153488462) is 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate.
What is the SMILES notation for 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate?
The canonical SMILES for 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate is O=C([O-])c1cc(Cc2ccc(-n3cccn3)cc2)cc2cccnc12.
What is the InChIKey of 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate?
The InChIKey is XMETXEMVUNOKDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15N3O2/c24-20(25)18-13-15(12-16-3-1-8-21-19(16)18)11-14-4-6-17(7-5-14)23-10-2-9-22-23/h1-10,12-13H,11H2,(H,24,25)/p-1.
What are the key properties of 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate?
6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-pyrazol-1-ylphenyl)methyl]quinoline-8-carboxylate is sourced from PubChem (CID 153488462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).