methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate

C15H21N3O3S — CID 75386591

IUPACmethyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOCc1nc(Cn2nc(C)c(C(C)C(=O)OC)c2C)cs1
InChIInChI=1S/C15H21N3O3S/c1-9(15(19)21-5)14-10(2)17-18(11(14)3)6-12-8-22-13(16-12)7-20-4/h8-9H,6-7H2,1-5H3
InChIKeyGATLQQRQDPQWCI-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.43
Rot. Bonds6

About methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 75386591) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID75386591
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Namemethyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOCc1nc(Cn2nc(C)c(C(C)C(=O)OC)c2C)cs1
InChIInChI=1S/C15H21N3O3S/c1-9(15(19)21-5)14-10(2)17-18(11(14)3)6-12-8-22-13(16-12)7-20-4/h8-9H,6-7H2,1-5H3
InChIKeyGATLQQRQDPQWCI-UHFFFAOYSA-N
XLogP2.43
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 75386591) is methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate is COCc1nc(Cn2nc(C)c(C(C)C(=O)OC)c2C)cs1.
What is the InChIKey of methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is GATLQQRQDPQWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-9(15(19)21-5)14-10(2)17-18(11(14)3)6-12-8-22-13(16-12)7-20-4/h8-9H,6-7H2,1-5H3.
What are the key properties of methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 323.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 75386591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).