1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C15H20N4O3S — CID 167873401

IUPAC1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCc1nc(NC(=O)Cn2ccc(C(=O)O)n2)sc1C(C)(C)C
InChIInChI=1S/C15H20N4O3S/c1-5-9-12(15(2,3)4)23-14(16-9)17-11(20)8-19-7-6-10(18-19)13(21)22/h6-7H,5,8H2,1-4H3,(H,21,22)(H,16,17,20)
InChIKeyVJOPWAMNWBAREP-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.54
Rot. Bonds5

About 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 167873401) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID167873401
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCc1nc(NC(=O)Cn2ccc(C(=O)O)n2)sc1C(C)(C)C
InChIInChI=1S/C15H20N4O3S/c1-5-9-12(15(2,3)4)23-14(16-9)17-11(20)8-19-7-6-10(18-19)13(21)22/h6-7H,5,8H2,1-4H3,(H,21,22)(H,16,17,20)
InChIKeyVJOPWAMNWBAREP-UHFFFAOYSA-N
XLogP2.54
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 167873401) is 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid is CCc1nc(NC(=O)Cn2ccc(C(=O)O)n2)sc1C(C)(C)C.
What is the InChIKey of 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is VJOPWAMNWBAREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-5-9-12(15(2,3)4)23-14(16-9)17-11(20)8-19-7-6-10(18-19)13(21)22/h6-7H,5,8H2,1-4H3,(H,21,22)(H,16,17,20).
What are the key properties of 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 336.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-tert-butyl-4-ethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 167873401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).