ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate

C18H17Cl2N3O2S — CID 58127643

IUPACethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C18H17Cl2N3O2S/c1-4-25-16(24)12-8-21-23(9-12)18(2,3)17-22-15(10-26-17)11-5-6-13(19)14(20)7-11/h5-10H,4H2,1-3H3
InChIKeyCUWZBLHCPLITIQ-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.27
Rot. Bonds5

About ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate

ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate (PubChem CID 58127643) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate
PubChem CID58127643
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC Nameethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C18H17Cl2N3O2S/c1-4-25-16(24)12-8-21-23(9-12)18(2,3)17-22-15(10-26-17)11-5-6-13(19)14(20)7-11/h5-10H,4H2,1-3H3
InChIKeyCUWZBLHCPLITIQ-UHFFFAOYSA-N
XLogP5.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
ethyl 1-(1-amino-2-methylpropan-2-yl)pyrazole-4-carboxylate
CID 104523331
3-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61337081
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
ethyl 1-[[4-(3-propoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127597
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82880077
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
ethyl 1-[[4-[3-[(2-methoxyacetyl)amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127684
ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939232
ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939534
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate (CID 58127643) is ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)(C)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1.
What is the InChIKey of ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate?
The InChIKey is CUWZBLHCPLITIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c1-4-25-16(24)12-8-21-23(9-12)18(2,3)17-22-15(10-26-17)11-5-6-13(19)14(20)7-11/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate?
ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate has a molecular weight of 410.33 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 58127643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).