methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate

C14H21N3O3 — CID 47156509

IUPACmethyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(C)n2cccn2)CCCCC1
InChIInChI=1S/C14H21N3O3/c1-11(17-10-6-9-15-17)12(18)16-14(13(19)20-2)7-4-3-5-8-14/h6,9-11H,3-5,7-8H2,1-2H3,(H,16,18)
InChIKeyHTFXVMFVVVKJLR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.44
Rot. Bonds4

About methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate

methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate (PubChem CID 47156509) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
PubChem CID47156509
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(C)n2cccn2)CCCCC1
InChIInChI=1S/C14H21N3O3/c1-11(17-10-6-9-15-17)12(18)16-14(13(19)20-2)7-4-3-5-8-14/h6,9-11H,3-5,7-8H2,1-2H3,(H,16,18)
InChIKeyHTFXVMFVVVKJLR-UHFFFAOYSA-N
XLogP1.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate (CID 47156509) is methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C(C)n2cccn2)CCCCC1.
What is the InChIKey of methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
The InChIKey is HTFXVMFVVVKJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11(17-10-6-9-15-17)12(18)16-14(13(19)20-2)7-4-3-5-8-14/h6,9-11H,3-5,7-8H2,1-2H3,(H,16,18).
What are the key properties of methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 47156509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).