methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate

C14H17N3O3 — CID 61018637

IUPACmethyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)C2CC3C=CC2C3)cn1
InChIInChI=1S/C14H17N3O3/c1-20-13(18)8-17-7-11(6-15-17)16-14(19)12-5-9-2-3-10(12)4-9/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,16,19)
InChIKeyWBEUYAPWOKAMBD-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate

methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate (PubChem CID 61018637) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate
PubChem CID61018637
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)C2CC3C=CC2C3)cn1
InChIInChI=1S/C14H17N3O3/c1-20-13(18)8-17-7-11(6-15-17)16-14(19)12-5-9-2-3-10(12)4-9/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,16,19)
InChIKeyWBEUYAPWOKAMBD-UHFFFAOYSA-N
XLogP1.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate (CID 61018637) is methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate is COC(=O)Cn1cc(NC(=O)C2CC3C=CC2C3)cn1.
What is the InChIKey of methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate?
The InChIKey is WBEUYAPWOKAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-20-13(18)8-17-7-11(6-15-17)16-14(19)12-5-9-2-3-10(12)4-9/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,16,19).
What are the key properties of methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate?
methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate has a molecular weight of 275.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 61018637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).