1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone

C18H17ClN4O2S — CID 66866038

IUPAC1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone
SMILESCOc1ccc(C2=NN(C(=O)CC3=CC4=CNSN4C=C3)CC2)cc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-25-17-3-2-13(10-15(17)19)16-5-6-22(21-16)18(24)9-12-4-7-23-14(8-12)11-20-26-23/h2-4,7-8,10-11,20H,5-6,9H2,1H3
InChIKeyYJAXDVVWXITSAW-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.44
Rot. Bonds4

About 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone

1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone (PubChem CID 66866038) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone
PubChem CID66866038
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone
SMILESCOc1ccc(C2=NN(C(=O)CC3=CC4=CNSN4C=C3)CC2)cc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-25-17-3-2-13(10-15(17)19)16-5-6-22(21-16)18(24)9-12-4-7-23-14(8-12)11-20-26-23/h2-4,7-8,10-11,20H,5-6,9H2,1H3
InChIKeyYJAXDVVWXITSAW-UHFFFAOYSA-N
XLogP3.44
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355829
(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 59355871
(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185182
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
2-(4-methoxyphenyl)-1-[5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66865432
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766734
2-[(2-methoxyphenyl)methylsulfonyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 86989540
1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
CID 59355853
5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510457
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 174718033
(4-aminophenyl)-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 11394068

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone?
The IUPAC name of 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone (CID 66866038) is 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone?
The canonical SMILES for 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone is COc1ccc(C2=NN(C(=O)CC3=CC4=CNSN4C=C3)CC2)cc1Cl.
What is the InChIKey of 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone?
The InChIKey is YJAXDVVWXITSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-25-17-3-2-13(10-15(17)19)16-5-6-22(21-16)18(24)9-12-4-7-23-14(8-12)11-20-26-23/h2-4,7-8,10-11,20H,5-6,9H2,1H3.
What are the key properties of 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone?
1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone has a molecular weight of 388.88 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone is sourced from PubChem (CID 66866038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).