2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide

C27H20ClFN4O2 — CID 67269923

IUPAC2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide
SMILESCC(Oc1ccccc1C(=O)Nc1cnc2ccccc2c1)c1c(-c2ccc(F)cc2)n[nH]c1Cl
InChIInChI=1S/C27H20ClFN4O2/c1-16(24-25(32-33-26(24)28)17-10-12-19(29)13-11-17)35-23-9-5-3-7-21(23)27(34)31-20-14-18-6-2-4-8-22(18)30-15-20/h2-16H,1H3,(H,31,34)(H,32,33)
InChIKeyLQRYTZDKGZZBEB-UHFFFAOYSA-N
MW486.93 g/mol
LogP6.81
Rot. Bonds6

About 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide

2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide (PubChem CID 67269923) has the molecular formula C27H20ClFN4O2 and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide.

Molecular Properties

Compound Name2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide
PubChem CID67269923
Molecular FormulaC27H20ClFN4O2
Molecular Weight486.93 g/mol
Exact Mass486.13
IUPAC Name2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide
SMILESCC(Oc1ccccc1C(=O)Nc1cnc2ccccc2c1)c1c(-c2ccc(F)cc2)n[nH]c1Cl
InChIInChI=1S/C27H20ClFN4O2/c1-16(24-25(32-33-26(24)28)17-10-12-19(29)13-11-17)35-23-9-5-3-7-21(23)27(34)31-20-14-18-6-2-4-8-22(18)30-15-20/h2-16H,1H3,(H,31,34)(H,32,33)
InChIKeyLQRYTZDKGZZBEB-UHFFFAOYSA-N
XLogP6.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide?
The IUPAC name of 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide (CID 67269923) is 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide.
What is the SMILES notation for 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide?
The canonical SMILES for 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide is CC(Oc1ccccc1C(=O)Nc1cnc2ccccc2c1)c1c(-c2ccc(F)cc2)n[nH]c1Cl.
What is the InChIKey of 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide?
The InChIKey is LQRYTZDKGZZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O2/c1-16(24-25(32-33-26(24)28)17-10-12-19(29)13-11-17)35-23-9-5-3-7-21(23)27(34)31-20-14-18-6-2-4-8-22(18)30-15-20/h2-16H,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide?
2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide has a molecular weight of 486.93 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethoxy]-N-quinolin-3-ylbenzamide is sourced from PubChem (CID 67269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).