1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C22H20ClN3O2 — CID 23767044

IUPAC1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc2cc(C3CC(c4ccccc4)=NN3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C22H20ClN3O2/c1-3-28-17-10-9-16-11-18(22(23)24-19(16)12-17)21-13-20(25-26(21)14(2)27)15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3
InChIKeyAAIKCAOBTLXXFG-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.98
Rot. Bonds4

About 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 23767044) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID23767044
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc2cc(C3CC(c4ccccc4)=NN3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C22H20ClN3O2/c1-3-28-17-10-9-16-11-18(22(23)24-19(16)12-17)21-13-20(25-26(21)14(2)27)15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3
InChIKeyAAIKCAOBTLXXFG-UHFFFAOYSA-N
XLogP4.98
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97058526
4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96533978
1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41094758
1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 96533971
1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092936
6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903582
5-[(3R)-5-(3-bromophenyl)-3-(2-chloro-7-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98144999
1-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 1418708
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960
1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7121608
1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 991997
1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 23767044) is 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc2cc(C3CC(c4ccccc4)=NN3C(C)=O)c(Cl)nc2c1.
What is the InChIKey of 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AAIKCAOBTLXXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-3-28-17-10-9-16-11-18(22(23)24-19(16)12-17)21-13-20(25-26(21)14(2)27)15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3.
What are the key properties of 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 393.87 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 23767044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).