ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate

C22H21N3O2S — CID 71493088

IUPACethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccccc3)CC2c2ccc(C)cc2)n1
InChIInChI=1S/C22H21N3O2S/c1-3-27-21(26)19-14-28-22(23-19)25-20(17-11-9-15(2)10-12-17)13-18(24-25)16-7-5-4-6-8-16/h4-12,14,20H,3,13H2,1-2H3
InChIKeyMFOQILFVZJOPET-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.98
Rot. Bonds5

About ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 71493088) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID71493088
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Nameethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccccc3)CC2c2ccc(C)cc2)n1
InChIInChI=1S/C22H21N3O2S/c1-3-27-21(26)19-14-28-22(23-19)25-20(17-11-9-15(2)10-12-17)13-18(24-25)16-7-5-4-6-8-16/h4-12,14,20H,3,13H2,1-2H3
InChIKeyMFOQILFVZJOPET-UHFFFAOYSA-N
XLogP4.98
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 92525197
2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 41009659
4-[3-phenyl-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]phenol
CID 136961371
4-(3,4-dimethylphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazole;hydrobromide
CID 126478151
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-(4-iodophenyl)-1,3-thiazole
CID 2840664
6-methyl-2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-benzothiazole
CID 139217682
4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 2840081
3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
CID 172880280
2-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
CID 137314817
ethyl 2-[(5S)-5-(difluoromethyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 92919044
ethyl 4-[[2-[(5S)-2-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 98190382
ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 171851768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate (CID 71493088) is ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2N=C(c3ccccc3)CC2c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is MFOQILFVZJOPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-27-21(26)19-14-28-22(23-19)25-20(17-11-9-15(2)10-12-17)13-18(24-25)16-7-5-4-6-8-16/h4-12,14,20H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71493088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).