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

C19H22N4O2S — CID 134816755

IUPACbutyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(-c2csc(Nc3ccc(C)cc3)n2)n(C)n1
InChIInChI=1S/C19H22N4O2S/c1-4-5-10-25-18(24)15-11-17(23(3)22-15)16-12-26-19(21-16)20-14-8-6-13(2)7-9-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyPQWWXPSPUJVSEN-UHFFFAOYSA-N
MW370.48 g/mol
LogP4.55
Rot. Bonds7

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

butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate (PubChem CID 134816755) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate
PubChem CID134816755
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Namebutyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(-c2csc(Nc3ccc(C)cc3)n2)n(C)n1
InChIInChI=1S/C19H22N4O2S/c1-4-5-10-25-18(24)15-11-17(23(3)22-15)16-12-26-19(21-16)20-14-8-6-13(2)7-9-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyPQWWXPSPUJVSEN-UHFFFAOYSA-N
XLogP4.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
2-Methyl-2H-pyrazole-3-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 652422
ethyl 4-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
CID 2946750
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
CID 46220735
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
CID 46220737
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738
Ethyl 4-((5-((2-aminothiazol-4-yl)methyl)-1,3,4-thiadiazol-2-yl)amino)benzoate
CID 16460795
Ethyl 1-methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylate
CID 134816851
Ethyl 5-[2-(3,5-dichloroanilino)thiazol-4-yl]-1-methyl-pyrazole-3-carboxylate
CID 134816881
1-Methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylic acid
CID 134816908

Frequently Asked Questions

What is the IUPAC name of butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate?
The IUPAC name of butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate (CID 134816755) is butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate is CCCCOC(=O)c1cc(-c2csc(Nc3ccc(C)cc3)n2)n(C)n1.
What is the InChIKey of butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate?
The InChIKey is PQWWXPSPUJVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-4-5-10-25-18(24)15-11-17(23(3)22-15)16-12-26-19(21-16)20-14-8-6-13(2)7-9-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,21).
What are the key properties of butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate?
butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 134816755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).