ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate

C14H24N2O4 — CID 116629640

IUPACethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCOCCOCc1c(C(=O)OCC)cnn1C
InChIInChI=1S/C14H24N2O4/c1-4-6-7-18-8-9-19-11-13-12(10-15-16(13)3)14(17)20-5-2/h10H,4-9,11H2,1-3H3
InChIKeyMVPRAYDRNQJWBG-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.93
Rot. Bonds10

About ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate

ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 116629640) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
PubChem CID116629640
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate
SMILESCCCCOCCOCc1c(C(=O)OCC)cnn1C
InChIInChI=1S/C14H24N2O4/c1-4-6-7-18-8-9-19-11-13-12(10-15-16(13)3)14(17)20-5-2/h10H,4-9,11H2,1-3H3
InChIKeyMVPRAYDRNQJWBG-UHFFFAOYSA-N
XLogP1.93
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
CID 116629808
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
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
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-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate (CID 116629640) is ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate is CCCCOCCOCc1c(C(=O)OCC)cnn1C.
What is the InChIKey of ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is MVPRAYDRNQJWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-4-6-7-18-8-9-19-11-13-12(10-15-16(13)3)14(17)20-5-2/h10H,4-9,11H2,1-3H3.
What are the key properties of ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate?
ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-butoxyethoxymethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116629640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).