ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate

C15H25N3O5 — CID 138693888

IUPACethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H25N3O5/c1-5-22-13(19)12-10-17-18(11-12)7-9-21-8-6-16-14(20)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,20)
InChIKeyMDMHKEURHVQSEZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.60
Rot. Bonds8

About ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate

ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate (PubChem CID 138693888) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
PubChem CID138693888
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nameethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H25N3O5/c1-5-22-13(19)12-10-17-18(11-12)7-9-21-8-6-16-14(20)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,20)
InChIKeyMDMHKEURHVQSEZ-UHFFFAOYSA-N
XLogP1.60
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
CID 103034259
trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 135345395
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
1-ethyl-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 135345043
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
CID 114472889
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
tert-butyl 1-ethylpyrazole-4-carboxylate
CID 175447582
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]ethyl]carbamate
CID 115735732

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate (CID 138693888) is ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCOCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate?
The InChIKey is MDMHKEURHVQSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-5-22-13(19)12-10-17-18(11-12)7-9-21-8-6-16-14(20)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,20).
What are the key properties of ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate?
ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 138693888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).