2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C13H17N3O2S — CID 61484583

IUPAC2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCc1nc(Cn2nc(C)c(CC(=O)O)c2C)cs1
InChIInChI=1S/C13H17N3O2S/c1-4-12-14-10(7-19-12)6-16-9(3)11(5-13(17)18)8(2)15-16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyBBOGDAHUIYXSGX-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.19
Rot. Bonds5

About 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 61484583) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID61484583
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCc1nc(Cn2nc(C)c(CC(=O)O)c2C)cs1
InChIInChI=1S/C13H17N3O2S/c1-4-12-14-10(7-19-12)6-16-9(3)11(5-13(17)18)8(2)15-16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyBBOGDAHUIYXSGX-UHFFFAOYSA-N
XLogP2.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]acetic acid
CID 61487631
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54956367
[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 55072800
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-amine
CID 61238153
2-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]acetic acid
CID 61294642
N-[[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62440800
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-2-ethyl-1,3-thiazole
CID 55733208
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64617728
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294442

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 61484583) is 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCc1nc(Cn2nc(C)c(CC(=O)O)c2C)cs1.
What is the InChIKey of 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is BBOGDAHUIYXSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-12-14-10(7-19-12)6-16-9(3)11(5-13(17)18)8(2)15-16/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 279.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 61484583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).