ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C17H14ClFN4O3S — CID 4873491

IUPACethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2NC(=O)CCl)n1
InChIInChI=1S/C17H14ClFN4O3S/c1-2-26-16(25)13-9-27-17(20-13)23-14(21-15(24)8-18)7-12(22-23)10-3-5-11(19)6-4-10/h3-7,9H,2,8H2,1H3,(H,21,24)
InChIKeyHRKWJZRBWMAEJA-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 4873491) has the molecular formula C17H14ClFN4O3S and a molecular weight of 408.84 g/mol. Its IUPAC name is ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID4873491
Molecular FormulaC17H14ClFN4O3S
Molecular Weight408.84 g/mol
Exact Mass408.05
IUPAC Nameethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2NC(=O)CCl)n1
InChIInChI=1S/C17H14ClFN4O3S/c1-2-26-16(25)13-9-27-17(20-13)23-14(21-15(24)8-18)7-12(22-23)10-3-5-11(19)6-4-10/h3-7,9H,2,8H2,1H3,(H,21,24)
InChIKeyHRKWJZRBWMAEJA-UHFFFAOYSA-N
XLogP3.49
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 4873491) is ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2NC(=O)CCl)n1.
What is the InChIKey of ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is HRKWJZRBWMAEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3S/c1-2-26-16(25)13-9-27-17(20-13)23-14(21-15(24)8-18)7-12(22-23)10-3-5-11(19)6-4-10/h3-7,9H,2,8H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 408.84 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4873491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).