methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate

C13H14N2O3 — CID 2746179

IUPACmethyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(COc2ccccc2)n[nH]c1C
InChIInChI=1S/C13H14N2O3/c1-9-12(13(16)17-2)11(15-14-9)8-18-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeySDTLSKBLRRFPEG-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.08
Rot. Bonds4

About methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate

methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate (PubChem CID 2746179) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
PubChem CID2746179
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(COc2ccccc2)n[nH]c1C
InChIInChI=1S/C13H14N2O3/c1-9-12(13(16)17-2)11(15-14-9)8-18-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeySDTLSKBLRRFPEG-UHFFFAOYSA-N
XLogP2.08
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54851360
methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 70433022
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyacetamide
CID 47148567
methyl 4-[[3-(2-hydroxy-4-phenylmethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]oxy]benzoate
CID 135651536
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
3-(phenoxymethyl)-1H-cinnolin-4-one
CID 15195548
4-amino-5-methyl-N-(3-phenoxypropyl)-1H-pyrazole-3-carboxamide
CID 62379290
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 151631715

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate (CID 2746179) is methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate is COC(=O)c1c(COc2ccccc2)n[nH]c1C.
What is the InChIKey of methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is SDTLSKBLRRFPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-12(13(16)17-2)11(15-14-9)8-18-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate?
methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2746179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).