furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C21H20N2O5S — CID 99802094

IUPACfuran-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc([C@@H]2CC(c3ccsc3)=NN2C(=O)c2ccco2)c(OC)c1OC
InChIInChI=1S/C21H20N2O5S/c1-25-17-7-6-14(19(26-2)20(17)27-3)16-11-15(13-8-10-29-12-13)22-23(16)21(24)18-5-4-9-28-18/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1
InChIKeyZTCSFINGJZUCET-INIZCTEOSA-N
MW412.47 g/mol
LogP4.36
Rot. Bonds6

About furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 99802094) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID99802094
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Namefuran-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc([C@@H]2CC(c3ccsc3)=NN2C(=O)c2ccco2)c(OC)c1OC
InChIInChI=1S/C21H20N2O5S/c1-25-17-7-6-14(19(26-2)20(17)27-3)16-11-15(13-8-10-29-12-13)22-23(16)21(24)18-5-4-9-28-18/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1
InChIKeyZTCSFINGJZUCET-INIZCTEOSA-N
XLogP4.36
TPSA73.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

furan-2-yl-[(3R)-3-(2-hydroxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 97079923
furan-2-yl-[(3R)-3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 100663472
(2-methoxyphenyl)-[(3R)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 99801302
furan-2-yl-[3-(3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 86805973
furan-2-yl-[(3R)-5-(furan-2-yl)-3-(2-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41105781
1-[(3S)-3-(2-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 52518904
furan-2-yl-[(3R)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 136915182
1-[(3R)-3-(furan-2-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99802511
N-[4-[(3R)-2-(furan-2-carbonyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 97100111
[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 99797634
furan-2-yl-[3-(2-hydroxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 86805889
[5-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 75457336

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 99802094) is furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc([C@@H]2CC(c3ccsc3)=NN2C(=O)c2ccco2)c(OC)c1OC.
What is the InChIKey of furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ZTCSFINGJZUCET-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-25-17-7-6-14(19(26-2)20(17)27-3)16-11-15(13-8-10-29-12-13)22-23(16)21(24)18-5-4-9-28-18/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1.
What are the key properties of furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 412.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[(3S)-5-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 99802094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).