methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

C15H12IN3O2S — CID 162655060

IUPACmethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2sc(-c3ccc(I)cc3)nc2C)[nH]n1
InChIInChI=1S/C15H12IN3O2S/c1-8-13(11-7-12(19-18-11)15(20)21-2)22-14(17-8)9-3-5-10(16)6-4-9/h3-7H,1-2H3,(H,18,19)
InChIKeyLGIOYOXCHXMPAK-UHFFFAOYSA-N
MW425.25 g/mol
LogP3.90
Rot. Bonds3

About methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (PubChem CID 162655060) has the molecular formula C15H12IN3O2S and a molecular weight of 425.25 g/mol. Its IUPAC name is methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
PubChem CID162655060
Molecular FormulaC15H12IN3O2S
Molecular Weight425.25 g/mol
Exact Mass424.97
IUPAC Namemethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2sc(-c3ccc(I)cc3)nc2C)[nH]n1
InChIInChI=1S/C15H12IN3O2S/c1-8-13(11-7-12(19-18-11)15(20)21-2)22-14(17-8)9-3-5-10(16)6-4-9/h3-7H,1-2H3,(H,18,19)
InChIKeyLGIOYOXCHXMPAK-UHFFFAOYSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Phenyl-4-piperidin-1-yl-thiazol-5-yl)-2H-pyrazole-3-carboxylic Acid Ethyl Ester
CID 10156751
ethyl 5-(4-morpholin-4-yl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 10134622
ethyl 5-(2-phenyl-4-propyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889104
ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889105
ethyl 5-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889131
ethyl 5-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
CID 46889133
ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
CID 46889156
ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889157
Ethyl 5-[4-cyclopropyl-2-(3-pyridinyl)-5-thiazolyl]-1H-pyrazole-3-carboxylate
CID 46889158
Ethyl 5-[4-phenyl-2-(3-pyridinyl)-5-thiazolyl]-1H-pyrazole-3-carboxylate
CID 46889159
US8754233, 2-(3-Amino-5-methyl-1H-pyrazol-4-yl)-benzothiazole-7-carboxylic acid methyl ester
CID 66768338
ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889100

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (CID 162655060) is methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is COC(=O)c1cc(-c2sc(-c3ccc(I)cc3)nc2C)[nH]n1.
What is the InChIKey of methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is LGIOYOXCHXMPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O2S/c1-8-13(11-7-12(19-18-11)15(20)21-2)22-14(17-8)9-3-5-10(16)6-4-9/h3-7H,1-2H3,(H,18,19).
What are the key properties of methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 425.25 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 162655060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).