[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone

C19H19ClN2O2S2 — CID 157050478

IUPAC[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)n1nc(C2CCOCC2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C19H19ClN2O2S2/c20-18-4-3-16(26-18)2-1-15-11-17(13-5-8-24-9-6-13)21-22(15)19(23)14-7-10-25-12-14/h3-4,7,10-13H,1-2,5-6,8-9H2
InChIKeyZHIFMQACRIVOJO-UHFFFAOYSA-N
MW406.96 g/mol
LogP5.03
Rot. Bonds5

About [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone (PubChem CID 157050478) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
PubChem CID157050478
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC Name[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)n1nc(C2CCOCC2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C19H19ClN2O2S2/c20-18-4-3-16(26-18)2-1-15-11-17(13-5-8-24-9-6-13)21-22(15)19(23)14-7-10-25-12-14/h3-4,7,10-13H,1-2,5-6,8-9H2
InChIKeyZHIFMQACRIVOJO-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 159983180
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 164945153
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 157467976
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone;[3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]azetidin-1-yl]-morpholin-4-ylmethanone;methane;1,3-thiazole-4-carbonyl chloride
CID 157467974
[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 161445353
tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol
CID 161162936
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-pyrrolidin-2-ylpyrazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 160950714
tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767
3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-4-methyl-1-pyrrolidin-1-ylsulfonylazetidin-2-one
CID 122508988
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159100538
5-[2-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-3-(oxan-4-yl)-1H-pyrazole
CID 158415400
3-[4-amino-5-[(5-chlorothiophen-2-yl)methyl]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
CID 137369612

Frequently Asked Questions

What is the IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone (CID 157050478) is [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)n1nc(C2CCOCC2)cc1CCc1ccc(Cl)s1.
What is the InChIKey of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
The InChIKey is ZHIFMQACRIVOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/c20-18-4-3-16(26-18)2-1-15-11-17(13-5-8-24-9-6-13)21-22(15)19(23)14-7-10-25-12-14/h3-4,7,10-13H,1-2,5-6,8-9H2.
What are the key properties of [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone?
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone has a molecular weight of 406.96 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 157050478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).