ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate

C15H27N3O3 — CID 106004076

IUPACethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCCCOC(C)C
InChIInChI=1S/C15H27N3O3/c1-5-20-15(19)13-10-17-18(4)14(13)11-16-8-6-7-9-21-12(2)3/h10,12,16H,5-9,11H2,1-4H3
InChIKeyDJTGTXBPJWLVER-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.89
Rot. Bonds10

About ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate (PubChem CID 106004076) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
PubChem CID106004076
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nameethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCCCOC(C)C
InChIInChI=1S/C15H27N3O3/c1-5-20-15(19)13-10-17-18(4)14(13)11-16-8-6-7-9-21-12(2)3/h10,12,16H,5-9,11H2,1-4H3
InChIKeyDJTGTXBPJWLVER-UHFFFAOYSA-N
XLogP1.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 1-methyl-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 114467461
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631192
ethyl 1-methyl-5-[[[3-oxo-3-(propylamino)propyl]amino]methyl]pyrazole-4-carboxylate
CID 116631049
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
ethyl 5-[(2-imidazol-1-ylethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630932
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate (CID 106004076) is ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCCCCOC(C)C.
What is the InChIKey of ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is DJTGTXBPJWLVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-5-20-15(19)13-10-17-18(4)14(13)11-16-8-6-7-9-21-12(2)3/h10,12,16H,5-9,11H2,1-4H3.
What are the key properties of ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 106004076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).