methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate

C17H21N3O4 — CID 95748126

IUPACmethyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C17H21N3O4/c1-10-6-11(2)8-13(7-10)24-9-14(21)18-15-12(3)20(4)19-16(15)17(22)23-5/h6-8H,9H2,1-5H3,(H,18,21)
InChIKeyLROAHFMFPNCPBF-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.15
Rot. Bonds5

About methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate

methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 95748126) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
PubChem CID95748126
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C17H21N3O4/c1-10-6-11(2)8-13(7-10)24-9-14(21)18-15-12(3)20(4)19-16(15)17(22)23-5/h6-8H,9H2,1-5H3,(H,18,21)
InChIKeyLROAHFMFPNCPBF-UHFFFAOYSA-N
XLogP2.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(4-fluorophenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748123
methyl 1,5-dimethyl-4-(propanoylamino)pyrazole-3-carboxylate
CID 95748425
N,N,1,5-tetramethyl-4-[(2-naphthalen-2-yloxyacetyl)amino]pyrazole-3-carboxamide
CID 95747777
N-(4-bromo-2,6-dimethylphenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 1326101
N-(3-bromo-1-methylpyrazol-4-yl)-2-(3,5-dimethylphenoxy)acetamide
CID 126833042
2-(2-methoxy-4-methylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354234
N-(2,6-difluorophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 21368263
methyl 1,5-dimethyl-4-(2-methylbutanoylamino)pyrazole-3-carboxylate
CID 110280744
methyl 1,5-dimethyl-4-[3-(5-methylindazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 95748276
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60717287
2-(3,5-dimethylphenoxy)-N-(2-ethyl-6-methylphenyl)acetamide
CID 769435
methyl 1,5-dimethyl-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748248

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate (CID 95748126) is methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C)c1NC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is LROAHFMFPNCPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-6-11(2)8-13(7-10)24-9-14(21)18-15-12(3)20(4)19-16(15)17(22)23-5/h6-8H,9H2,1-5H3,(H,18,21).
What are the key properties of methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate?
methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 95748126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).