3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one

C22H14ClN5O — CID 59453408

IUPAC3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one
SMILESO=c1ccn(-c2ccc3ncccc3c2)nc1-c1ccnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H14ClN5O/c23-16-4-1-5-18(14-16)28-20(8-11-25-28)22-21(29)9-12-27(26-22)17-6-7-19-15(13-17)3-2-10-24-19/h1-14H
InChIKeyXTWQWVGEILJQIM-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.29
Rot. Bonds3

About 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one

3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one (PubChem CID 59453408) has the molecular formula C22H14ClN5O and a molecular weight of 399.84 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one
PubChem CID59453408
Molecular FormulaC22H14ClN5O
Molecular Weight399.84 g/mol
Exact Mass399.09
IUPAC Name3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one
SMILESO=c1ccn(-c2ccc3ncccc3c2)nc1-c1ccnn1-c1cccc(Cl)c1
InChIInChI=1S/C22H14ClN5O/c23-16-4-1-5-18(14-16)28-20(8-11-25-28)22-21(29)9-12-27(26-22)17-6-7-19-15(13-17)3-2-10-24-19/h1-14H
InChIKeyXTWQWVGEILJQIM-UHFFFAOYSA-N
XLogP4.29
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one?
The IUPAC name of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one (CID 59453408) is 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one.
What is the SMILES notation for 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one?
The canonical SMILES for 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one is O=c1ccn(-c2ccc3ncccc3c2)nc1-c1ccnn1-c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one?
The InChIKey is XTWQWVGEILJQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O/c23-16-4-1-5-18(14-16)28-20(8-11-25-28)22-21(29)9-12-27(26-22)17-6-7-19-15(13-17)3-2-10-24-19/h1-14H.
What are the key properties of 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one?
3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one has a molecular weight of 399.84 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one is sourced from PubChem (CID 59453408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).