[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C22H16ClN3OS2 — CID 3811140

IUPAC[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)c3cccs3)cc2c1
InChIInChI=1S/C22H16ClN3OS2/c1-13-6-7-16-14(10-13)11-15(21(23)24-16)18-12-17(19-4-2-8-28-19)25-26(18)22(27)20-5-3-9-29-20/h2-11,18H,12H2,1H3
InChIKeyYUIOHYBZNMRMFV-UHFFFAOYSA-N
MW437.98 g/mol
LogP6.31
Rot. Bonds3

About [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 3811140) has the molecular formula C22H16ClN3OS2 and a molecular weight of 437.98 g/mol. Its IUPAC name is [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID3811140
Molecular FormulaC22H16ClN3OS2
Molecular Weight437.98 g/mol
Exact Mass437.04
IUPAC Name[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)c3cccs3)cc2c1
InChIInChI=1S/C22H16ClN3OS2/c1-13-6-7-16-14(10-13)11-15(21(23)24-16)18-12-17(19-4-2-8-28-19)25-26(18)22(27)20-5-3-9-29-20/h2-11,18H,12H2,1H3
InChIKeyYUIOHYBZNMRMFV-UHFFFAOYSA-N
XLogP6.31
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.98
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2-chloroquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 4205112
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
1-[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99796353
[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3760620
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3763187
[(3R)-3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 7393554
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844184
3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 155540679
2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 7232636
[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 23797248
1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1387602
2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
CID 3721495

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 3811140) is [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)c3cccs3)cc2c1.
What is the InChIKey of [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is YUIOHYBZNMRMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS2/c1-13-6-7-16-14(10-13)11-15(21(23)24-16)18-12-17(19-4-2-8-28-19)25-26(18)22(27)20-5-3-9-29-20/h2-11,18H,12H2,1H3.
What are the key properties of [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 437.98 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3811140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).