methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate

C13H19N3O3 — CID 71921760

IUPACmethyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCCC1NC(=O)c1ccn[nH]1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)9-5-3-2-4-6-10(9)15-12(17)11-7-8-14-16-11/h7-10H,2-6H2,1H3,(H,14,16)(H,15,17)
InChIKeySSCILENDWPIHEY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.26
Rot. Bonds3

About methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate

methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate (PubChem CID 71921760) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate
PubChem CID71921760
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCCC1NC(=O)c1ccn[nH]1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)9-5-3-2-4-6-10(9)15-12(17)11-7-8-14-16-11/h7-10H,2-6H2,1H3,(H,14,16)(H,15,17)
InChIKeySSCILENDWPIHEY-UHFFFAOYSA-N
XLogP1.26
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate?
The IUPAC name of methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate (CID 71921760) is methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate?
The canonical SMILES for methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate is COC(=O)C1CCCCCC1NC(=O)c1ccn[nH]1.
What is the InChIKey of methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate?
The InChIKey is SSCILENDWPIHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-13(18)9-5-3-2-4-6-10(9)15-12(17)11-7-8-14-16-11/h7-10H,2-6H2,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate?
methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-pyrazole-5-carbonylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 71921760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).