2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

C21H19ClN2O2S — CID 3106181

IUPAC2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3cccs3)=NN2c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C21H19ClN2O2S/c1-25-19-6-3-5-16(21(19)26-2)18-13-17(20-7-4-12-27-20)23-24(18)15-10-8-14(22)9-11-15/h3-12,18H,13H2,1-2H3
InChIKeyIRRBFMBYQHATFK-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.77
Rot. Bonds5

About 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 3106181) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID3106181
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3cccs3)=NN2c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C21H19ClN2O2S/c1-25-19-6-3-5-16(21(19)26-2)18-13-17(20-7-4-12-27-20)23-24(18)15-10-8-14(22)9-11-15/h3-12,18H,13H2,1-2H3
InChIKeyIRRBFMBYQHATFK-UHFFFAOYSA-N
XLogP5.77
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7290384
6-chloro-2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3658207
(3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7290383
1-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7099519
2,3-bis(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 45356708
2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-[2-(2,3-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole
CID 3089526
(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366900
(5S,10bR)-9-chloro-2-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456290
9-chloro-5-(2-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5005845
(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40545390
6-chloro-2-[(3R)-3-(2,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98257508
2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 3543291

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 3106181) is 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is COc1cccc(C2CC(c3cccs3)=NN2c2ccc(Cl)cc2)c1OC.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is IRRBFMBYQHATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-25-19-6-3-5-16(21(19)26-2)18-13-17(20-7-4-12-27-20)23-24(18)15-10-8-14(22)9-11-15/h3-12,18H,13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 398.92 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 3106181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).