methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate

C17H21N3O5 — CID 2745692

IUPACmethyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)Nc2c(C)cccc2C)c1C(OC)OC
InChIInChI=1S/C17H21N3O5/c1-10-7-6-8-11(2)13(10)19-17(22)20-14(16(24-4)25-5)12(9-18-20)15(21)23-3/h6-9,16H,1-5H3,(H,19,22)
InChIKeySELJWDWFZLANKU-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.66
Rot. Bonds5

About methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate

methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 2745692) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate
PubChem CID2745692
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(=O)Nc2c(C)cccc2C)c1C(OC)OC
InChIInChI=1S/C17H21N3O5/c1-10-7-6-8-11(2)13(10)19-17(22)20-14(16(24-4)25-5)12(9-18-20)15(21)23-3/h6-9,16H,1-5H3,(H,19,22)
InChIKeySELJWDWFZLANKU-UHFFFAOYSA-N
XLogP2.66
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2,6-dichlorophenyl)-5-(dimethoxymethyl)pyrazole-4-carboxylate
CID 2745752
methyl 2-[(6-methylindazole-1-carbonyl)amino]benzoate
CID 53033840
methyl 3-methyl-2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]benzoate
CID 167748936
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
N-(4-methoxyphenyl)-4-methylindazole-1-carboxamide
CID 22510426
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
3-chloro-N-(2,6-dimethylphenyl)-2-methoxypropanamide
CID 57302036
methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate
CID 145096058
N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 56676432
ethane;methane;methyl 2-methylbenzoate
CID 168902289
N-(2,6-dimethylphenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534343

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate (CID 2745692) is methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate is COC(=O)c1cnn(C(=O)Nc2c(C)cccc2C)c1C(OC)OC.
What is the InChIKey of methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is SELJWDWFZLANKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10-7-6-8-11(2)13(10)19-17(22)20-14(16(24-4)25-5)12(9-18-20)15(21)23-3/h6-9,16H,1-5H3,(H,19,22).
What are the key properties of methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate?
methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethoxymethyl)-1-[(2,6-dimethylphenyl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 2745692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).