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

C13H21N3O5 — CID 138693177

IUPAC1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O5/c1-13(2,3)21-12(19)14-4-6-20-7-5-16-9-10(8-15-16)11(17)18/h8-9H,4-7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyPNCOKZRBBWVZIS-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.12
Rot. Bonds7

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

1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid (PubChem CID 138693177) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid
PubChem CID138693177
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O5/c1-13(2,3)21-12(19)14-4-6-20-7-5-16-9-10(8-15-16)11(17)18/h8-9H,4-7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyPNCOKZRBBWVZIS-UHFFFAOYSA-N
XLogP1.12
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid (CID 138693177) is 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCOCCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is PNCOKZRBBWVZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-13(2,3)21-12(19)14-4-6-20-7-5-16-9-10(8-15-16)11(17)18/h8-9H,4-7H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid?
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 138693177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).