ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate

C12H20N2O3 — CID 116629704

IUPACethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCOCc1c(C(=O)OCC)cnn1C
InChIInChI=1S/C12H20N2O3/c1-4-6-7-16-9-11-10(8-13-14(11)3)12(15)17-5-2/h8H,4-7,9H2,1-3H3
InChIKeyQCRINZDDUBQSHL-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.91
Rot. Bonds7

About ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate

ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 116629704) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
PubChem CID116629704
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCOCc1c(C(=O)OCC)cnn1C
InChIInChI=1S/C12H20N2O3/c1-4-6-7-16-9-11-10(8-13-14(11)3)12(15)17-5-2/h8H,4-7,9H2,1-3H3
InChIKeyQCRINZDDUBQSHL-UHFFFAOYSA-N
XLogP1.91
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629640
ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
CID 116629808
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[[(2S)-oxolan-2-yl]methoxymethyl]pyrazole-4-carboxylate
CID 124573694
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(1-propylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116800021
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
ethyl 5-[(3,5-dichlorophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629715
ethyl 1-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116629798
5-(butoxymethyl)-4-iodo-1-methylpyrazole
CID 122170998
ethyl 5-[[bis(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631873

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate (CID 116629704) is ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate is CCCCOCc1c(C(=O)OCC)cnn1C.
What is the InChIKey of ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is QCRINZDDUBQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-6-7-16-9-11-10(8-13-14(11)3)12(15)17-5-2/h8H,4-7,9H2,1-3H3.
What are the key properties of ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate?
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116629704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).