[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate

C14H21N3O3 — CID 47011758

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cnn(C)c1
InChIInChI=1S/C14H21N3O3/c1-10-5-3-4-6-12(10)16-13(18)9-20-14(19)11-7-15-17(2)8-11/h7-8,10,12H,3-6,9H2,1-2H3,(H,16,18)
InChIKeyJOYWJUVQKHCLTA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.27
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate (PubChem CID 47011758) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
PubChem CID47011758
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1cnn(C)c1
InChIInChI=1S/C14H21N3O3/c1-10-5-3-4-6-12(10)16-13(18)9-20-14(19)11-7-15-17(2)8-11/h7-8,10,12H,3-6,9H2,1-2H3,(H,16,18)
InChIKeyJOYWJUVQKHCLTA-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate (CID 47011758) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate is CC1CCCCC1NC(=O)COC(=O)c1cnn(C)c1.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is JOYWJUVQKHCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-5-3-4-6-12(10)16-13(18)9-20-14(19)11-7-15-17(2)8-11/h7-8,10,12H,3-6,9H2,1-2H3,(H,16,18).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 47011758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).