3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide

C19H23BrN4O2S — CID 60617912

IUPAC3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
SMILESCc1c(C(=O)N2CSCC2C(=O)NC(C)(C)C)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN4O2S/c1-12-15(9-21-24(12)14-7-5-13(20)6-8-14)18(26)23-11-27-10-16(23)17(25)22-19(2,3)4/h5-9,16H,10-11H2,1-4H3,(H,22,25)
InChIKeyNEJOINQLYOKABD-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.37
Rot. Bonds3

About 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide

3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide (PubChem CID 60617912) has the molecular formula C19H23BrN4O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
PubChem CID60617912
Molecular FormulaC19H23BrN4O2S
Molecular Weight451.39 g/mol
Exact Mass450.07
IUPAC Name3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
SMILESCc1c(C(=O)N2CSCC2C(=O)NC(C)(C)C)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN4O2S/c1-12-15(9-21-24(12)14-7-5-13(20)6-8-14)18(26)23-11-27-10-16(23)17(25)22-19(2,3)4/h5-9,16H,10-11H2,1-4H3,(H,22,25)
InChIKeyNEJOINQLYOKABD-UHFFFAOYSA-N
XLogP3.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-N-tert-butyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 124571790
4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183811
(4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 52519884
(4R)-N-tert-butyl-3-(6-chloro-2-methylquinoline-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 97002178
3-(1,5-dimethylpyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43209977
(4S)-N-tert-butyl-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxamide
CID 95206426
(4S)-N-tert-butyl-3-(5-tert-butyl-1,2-oxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 97318087
(4S)-N-tert-butyl-3-[2-(5-methylthiophen-2-yl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 95206484
1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
CID 31942281
1-(4-bromophenyl)-5-methyl-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazole-4-carboxamide
CID 56533931
(2S)-1-[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 95977610
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 119607007

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide (CID 60617912) is 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide is Cc1c(C(=O)N2CSCC2C(=O)NC(C)(C)C)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is NEJOINQLYOKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2S/c1-12-15(9-21-24(12)14-7-5-13(20)6-8-14)18(26)23-11-27-10-16(23)17(25)22-19(2,3)4/h5-9,16H,10-11H2,1-4H3,(H,22,25).
What are the key properties of 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide?
3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 451.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 60617912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).