ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate

C21H17Cl2N3O2S — CID 92525197

IUPACethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H17Cl2N3O2S/c1-2-28-20(27)18-12-29-21(24-18)26-19(14-5-9-16(23)10-6-14)11-17(25-26)13-3-7-15(22)8-4-13/h3-10,12,19H,2,11H2,1H3/t19-/m1/s1
InChIKeyHALKNDOFYAVTDV-LJQANCHMSA-N
MW446.36 g/mol
LogP5.98
Rot. Bonds5

About ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 92525197) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID92525197
Molecular FormulaC21H17Cl2N3O2S
Molecular Weight446.36 g/mol
Exact Mass445.04
IUPAC Nameethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H17Cl2N3O2S/c1-2-28-20(27)18-12-29-21(24-18)26-19(14-5-9-16(23)10-6-14)11-17(25-26)13-3-7-15(22)8-4-13/h3-10,12,19H,2,11H2,1H3/t19-/m1/s1
InChIKeyHALKNDOFYAVTDV-LJQANCHMSA-N
XLogP5.98
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 71493088
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476822
4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 46936081
3-[2-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
CID 172880280
4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 35412863
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
4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
CID 90484545
3-[2-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
CID 172871670
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate (CID 92525197) is ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is HALKNDOFYAVTDV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c1-2-28-20(27)18-12-29-21(24-18)26-19(14-5-9-16(23)10-6-14)11-17(25-26)13-3-7-15(22)8-4-13/h3-10,12,19H,2,11H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 446.36 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 92525197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).