methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate

C14H21N3O3 — CID 115617096

IUPACmethyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(C)n2cccn2)CC1
InChIInChI=1S/C14H21N3O3/c1-10(17-9-3-8-15-17)13(18)16-12-6-4-11(5-7-12)14(19)20-2/h3,8-12H,4-7H2,1-2H3,(H,16,18)
InChIKeyFDLZXGUKDZBJOM-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.29
Rot. Bonds4

About methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate

methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate (PubChem CID 115617096) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
PubChem CID115617096
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(C)n2cccn2)CC1
InChIInChI=1S/C14H21N3O3/c1-10(17-9-3-8-15-17)13(18)16-12-6-4-11(5-7-12)14(19)20-2/h3,8-12H,4-7H2,1-2H3,(H,16,18)
InChIKeyFDLZXGUKDZBJOM-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate (CID 115617096) is methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)C(C)n2cccn2)CC1.
What is the InChIKey of methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
The InChIKey is FDLZXGUKDZBJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(17-9-3-8-15-17)13(18)16-12-6-4-11(5-7-12)14(19)20-2/h3,8-12H,4-7H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate?
methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-pyrazol-1-ylpropanoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 115617096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).