[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C22H19FN2O3S — CID 3734456

IUPAC[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3F)C2)cc1OC
InChIInChI=1S/C22H19FN2O3S/c1-27-19-10-9-14(12-20(19)28-2)17-13-18(15-6-3-4-7-16(15)23)25(24-17)22(26)21-8-5-11-29-21/h3-12,18H,13H2,1-2H3
InChIKeyJGFBOUOWLVDPQC-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.90
Rot. Bonds5

About [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 3734456) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID3734456
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3F)C2)cc1OC
InChIInChI=1S/C22H19FN2O3S/c1-27-19-10-9-14(12-20(19)28-2)17-13-18(15-6-3-4-7-16(15)23)25(24-17)22(26)21-8-5-11-29-21/h3-12,18H,13H2,1-2H3
InChIKeyJGFBOUOWLVDPQC-UHFFFAOYSA-N
XLogP4.90
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3760620
(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41068468
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
N-[4-[3-(2-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 4541031
N-[3-[(3R)-3-(2,3-dimethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043958
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985
(2-chlorophenyl)-[3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3771089
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 93133402
ethyl 2-[2-[(3R)-5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 41092635
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93132604
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
N-[[5-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide;N-[[5-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide;[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone;N-[[5-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 158633043

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 3734456) is [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3F)C2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is JGFBOUOWLVDPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-27-19-10-9-14(12-20(19)28-2)17-13-18(15-6-3-4-7-16(15)23)25(24-17)22(26)21-8-5-11-29-21/h3-12,18H,13H2,1-2H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 410.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3734456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).